***************************************************************
**** ****
**** ESF Programme ****
**** ****
**** RELATIVISTIC EFFECTS IN HEAVY ELEMENT CHEMISTRY ****
**** AND PHYSICS ****
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Newsletter No. 16 (December 18, 1995)
______________________________________________________________
Editor: Bernd Hess, hess@uni-bonn.de
Tel. 49-228-732920
FAX 49-228-732251
______________________________________________________________
The programme 'Relativistic Effects in Heavy-Element Chemistry and Physics'
('REHE') has been initiated by the European Science
Foundation in November 1992 and it is expected to run for 5 years, i.e.
from 1993 through 1997. The programme is intended to strengthen the in-
dicated "field" and to facilitate interactions between European scientists
concerned with related topics.
The 'Steering Committee' of the programme has at present the following
members:
E. J. Baerends (Amsterdam)
J.P. Daudey (Toulouse)
K. Faegri (Oslo)
I.P. Grant (Oxford)
B. Hess (Bonn, Vice-Chairman)
H. U. Karow (ESF)
J. Karwowski (Torun)
P. Pyykko (Helsinki, Chairman)
K. Schwarz (Vienna)
A. Sgamellotti (Perugia).
================================================================================
--- E D I T O R I A L
Please send material for the forthcoming newsletter to my attention,
hess@uni-bonn.de
The newsletter will be sent out every second month around the 10th day
of the month. Contributions should arrive in Bonn until the end of the
preceding month.
| The next newsletter (#17) is scheduled for Beginning of February 1996.
| Please send your contributions until end of January 1996.
Please send material >by e/mail< that enables us to fill the
following topics in forthcoming newsletters
All REHE newsletters are now available on www under URL
http://pcgate.thch.uni-bonn.de/tc/hess/esf/nl.html
With the best wishes for a happy Christmas and a successful new year
Bernd Hess
================================================================================
--- F E L L O W S H I P S
In the framework of the REHE programme, there is support available
for visits of doctoral students and also for senior scientists at
institutions in a foreign partner country. This support covers visits
lasting 2-4 months ("long-term visits") which will give the holders
time to acclimatize to the methods used in the host laboratory as well as
short visits ("short-term visits") of only a few days.
Please send a short application detailing the project, the names of the
scientists involved and the aproximate date and duration of the visit
to either Pekka Pyykko or Bernd Hess. Please supply a budget (in FRF)
covering travel cost, accomodation and an allowance for meals that indicates
how much is requested from ESF. Please note the rules and reimbursement
procedures detailed in the section below.
Please indicate >who wants to go >when >where, >what shall be done and
>how much money (in FRF) is required.
As a rule, the steering committee members will decide on the applications
on occation of ther meetings.
Applications for visits that require decision in the interim time between
steering committee meetings may still be handled by means of consultation
within the steering group.
After the journey, a short report about the scientific accomplishments
is required. Please send a version by e-mail in a form suitable for
publication in a REHE newsletter to hess@uni-bonn.de
Should the planned dates of your stay change for any reason, you are
requested to notify the Chairman and the Vice-Chairman (preferrably by
e-mail) as soon as possible with a copy to the ESF.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
--- Reimbursement procedures for ESF travel grants or fellowship visits under
ESF Scientific Networks/Programmes in the physical and technical sciences
Before the visit take place, this must have been approved by the Chairman
of the ESF Network/Programme according to the decisions of the Steering
Committee. The approval must show the terms of the visit, i.e., the ESF
Programme/Network involved, the name of the fellow, the meeting place or the
institution/host to be visited, the scientific subject, duration and
envisaged date of the visit, and the upper financial limit to be reimbursed.
1) Short-term travel (i.e., visit of up to 7 days incl. travel)
Reimbursement of expenses will be made after the travel. The maximum upper
financial limit for reimbursement is defined by the terms shown in the
appendix (see below). To be reimbursed, the fellow should complete an
"ESF Travel Claim Form" and send it with the original used travel tickets
within 1 month. ESF will provide Travel Claim Forms on request.
2) Long-term visit (i.e., visit of more than 7 days incl. travel)
Travel: Reimbursement of 1st class train fare or APEX air fare on the
presentation of used ticket. (The cheapest option should be used!) If a
private car is used, ESF cannot pay mileage but instead, a certificate from
a travel agent should be presented showing both the train and APEX air fare;
the cheapest fee will be reimbursed. Accomodation can be reimbursed in one
of two ways. The claim may be based either on
a) actual expenditures:
The ceiling for the upper financial limit for reimbursement being the
following:
- accomodation:
Hotel accomodation up to `medium category' can be reimbursed, though
where available a university accomodation facility or guest house
should be used. The accomodation bill should indicate whether breakfasts
are included.
- meals & local transport:
These costs can be reimbursed at a fixed rate up to 200 FRF per day, or
230 FRF per day if breakfast is not included in the accomodation
expenses. Presentation of receipts is not required.
or, on
b) lump sum claim:
All accomodation and living expenses can be reimbursed at a fixed rate of
up to 9,000 FRF per month or 300 FRF/day respectively. This procedure does
not necessitate the presentation of receipts.
Procedures
Reimbursement for a long-term visit is made in two instalments. The first
payment is, in general, 70% of the grant, paid in advance upon request. In
his/her application to the ESF, the fellow should show the approval with the
terms of his/her visit as described in the above introduction, and should
specify his/her bank account number to which the payment should go. The final
payment should be requested within 6 weeks after the end of the long-term
visit, by sending to the ESF Office an account of the fellow's expenditures
according to the reimbursement way chosen by him/her from the above described
options. This final claim should be accompanied by a short "Statement of
the host" confirming the duration of the fellow's stay and the scientific
subject of the visit. A copy of the Statement of the host should also be
sent to the chairman of the ESF Scientific Network/Programme.
APPENDIX
ESF RULES FOR REIMBURSEMENT OF EXPENSES FOR SHORT-TERM VISITS
The traveller should arrive and depart as close as possible to the beginning
and end of his/her ESF business. In cases where the traveller has been on
non-ESF business either before or after the meeting he/she should indicate
the dates and times of departure and return home as if only ESF affairs had
been undertaken, unless extension of stay is justified by a significant
reduction in overall cost (resulting e.g. from reduced air fares).
(i) TRAVEL COSTS
Air tickets should be tourist class (or at a lower rate if cheaper tickets,
e.g. PEX/APEX, are available).
Train tickets and train supplements may be first class.
Taxis should only be taken when convenient public transport is not available.
Costs of health, life and luggage insurance are not reimbursed by the ESF.
Cancellation insurance will only be reimbursed for PEX/APEX tickets.
For the reimbursement of travel costs, original tickets/vouchers must be
enclosed (including taxi receipts) with the claim form. Use of private car
will be reimbursed on the basis of 1st class train fare (or APEX air fare if
cheaper) upon receipt of an estimate for rail fare (and APEX air fare if
cheaper) from a certified travel agent.
(ii) ACCOMODATION
Reimbursement of actual expenses for room and breakfast will be made only on
production of original accomodation bills. Hotel meals as well as incidental
expenses, such as laundry, bar bills, private telephone calls, etc. cannot be
reimbursed under accomodation'.
(iii) REIMBURSEMENT CLAIMS
Claims for reimbursement should be submitted to the ESF within one month
following the travel.
================================================================================
--- R E S E A R C H N E W S AND R E L A T E D I N F O R M A T I O N
Summaries of recent research or comments to it (up to 1 page),
which are of general interest to the 'REHE' community, may
be submitted by any colleague preferrably by E-mail to my attention.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Ephraim Eliav]
Report on visit of E. Eliav
at the Institut fur Physikalische und Theoretische Chemie, Universitat Bonn,
Bonn, Germany
from 26 of September to 6 of October 1995
HOST: Prof. Bernd A. Hess
SUBJECT: Development of the 2-component relativistic CC approach,
based on Douglas-Kroll-Hess Hamiltonian, including spin-orbital interactions
The Douglas-Kroll-Hess (DKH) transformation [1-3] provides regular spin-free
and spin-dependent relativistic Hamiltonians, in contrast to the Foldy-
Wouthuysen transformation, which in general leads to singular terms and may be
used only in the framework of perturbation theory. The self-consistent field
method based on one-component DKH Hamiltonian , which includes the well-defined
kinematical relativistic effects, was recently interfaced to the Fock-space
multireference relativistic coupled-cluster (RCC) method to treat electron
correlation[4].
The present collaboration is devoted to the development of the two component
RCC method based on DKH Hamiltonian, including spin-orbital interaction terms.
During the visit the main features of the project were discussed , some
preliminary codes were written, and pilot calculations were carried out for the
ground state energy of HCl molecule, including correlation effects on one- and
two-component level by relativistic second order many-body perturbation theory .
The fruitful discussions with Prof. Bernd Hess, his support, as well as the
hospitality at Bonn are gratefully acknowledged.
REFERENCES.
1.M.Douglas and N.M.Kroll, Ann. Phys. NY 82, 89 (1974)
2.B.A.Hess, Phys.Rev.A 32 , 756 (1985); 33, 3742 (1986)
3.G.Jansen and B.A.Hess, Phys.Rev A 39 , 6016 (1989)
4.U.Kaldor and B.A.Hess, Chem. Phys. Lett., 230, 1 (1994)
----------------------------------------------------------------------------
Ephraim Eliav (Ilyabaev)
Senior Scientific Researcher ephraim@chemib6.tau.ac.il
School of Chemistry
Tel Aviv University phone: 972-3-6408902
69978 Tel Aviv fax: 972-3-6409293
Israel
----------------------------------------------------------------------------
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Edgar Ottschofski]
Authors: Edgar Ottschofski and Dage Sundholm
Place: Department of Chemistry, University of Helsinki
Time: 13-26. August, 1995
Subject: Implementation of Direct Perturbation Theory methods into
the atomic multiconfiguration Hartree-Fock program LUCAS.
Most implementations of the relativistic Direct Perturbation
Theory (DPT) are until now at the Hartree-Fock level. The
only exception is for two-electron atoms for which DPT has
been implemented at the traditional configuration interaction
level and at a configuration interaction method level which
also explicitely include r12 terms. Another serious restriction
of previous implementations is that they are not able to treat
open shell systems. The atomic multiconfiguration Hartree-Fock
program LUCAS is able to treat open shell atoms both at the
Hartree-Fock and multiconfiguration Hartree-Fock levels. Since
LUCAS is a numerical program no problems with the choice of
one-electron basis sets are encountered.
During this visit, several possibilities for the implementation
were considered. DPT (the first order of it) has now been
implemented into the LUCAS program package. In the implementation
we decided to neglect the two-electron spin-orbit
contribution which is expected to be small and which vanishes
for closed shell atoms. The one-electron spin-orbit
contribution to the second-order DPT energy correction is
taken into account without any approximations.
The first Hartree-Fock and multiconfiguration Hartree-Fock
calculations for the second-order DPT energy have been performed.
A manuscript about our implementation and results is in preparation.
Edgar Ottschofski and Dage Sundholm
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Farid Parpia]
`GRASP92: A package for large-scale relativistic atomic structure calculations'
Farid A. Parpia
parpia@minnie.nic.kingston.ibm.com
IBM Corporation, POWERparallel Systems, Department MLMA, Mail Station P925
522 South Road, Poughkeepsie, NY 12601, USA
Charlotte Froese Fischer
cff@vuse.vanderbilt.edu
Vanderbilt University, Computer Science Department,
Nashville, TN 37235, USA
Ian P. Grant
ipg@maths.oxford.ac.uk
Oxford University, Mathematical Institute, 24--29 St. Giles
Oxford, OX1 3LB, United Kingdom
Comput. Phys. Commun. (accepted)
ABSTRACT: We describe a suite of programs for multiconfiguration or
configuration-interaction relativistic atomic structure calculations with large
configuration state function lists. Atomic orbitals are taken to be four-
component spinors. Multiconfiguration calculations are based on the Dirac-
Coulomb Hamiltonian; at this level nuclei are assumed stationary and may be
modelled either as point sources or as spherically-symmetric extended sources;
in the latter case the radial variation has the form of the Fermi distribution
function. Nuclear motional effects as well as the frequency-dependent
transverse photon interaction may be included in configuration-interaction
calculations. Oscillator strengths and radiative decay rates may be calculated.
Programs are provided for the creation and manipulation of large configuration
state function lists. Examples illustrate the use of the package for the
prediction of atomic energy levels and transition properties.
--------------------------------------------------------------------------------
The GRASP92 suit comprises task-specific component programs for the
specification of nuclear properties, the generation and manipulation of
configuration state functions (CSFs), the computation of radial wavefunctions,
of approximate atomic state functions (ASFs), the computation of properties of
electromagnetic transitions between ASFs, and for the conversion of data between
machine-specific unformatted representations and universal formatted
representations.
All component programs in the GRASP92 package have been designed for
interactive use; the number of keystrokes required by the user is reduced by the
provision of defaults appropriate to the types of calculations that are expected
to be performed most frequently, and the provision of interpretation for `wild
card' characters as sets of data items.
Several devices have been adopted to reduce computational effort and storage
requirements: in multiconfiguration (MC) calculations, the list of angular
integrals is presorted by tensor rank prior to sorting by canonically-ordered
Slater integral indices; in configuration-interaction (CI) and transition
property calculations, angular integrals are not stored and an ordered list of
radial integrals is searched and augmented as required as the calculation
progresses; in MC and CI calculations, the lower triangle of the Hamiltonian
matrix is stored in a sparse representation; an iterative method is used to find
the eigenvalues and eigenvectors of interest.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Odd Gropen]
A workshop on ``Spin-Orbit Methods: Theory and Applications''
supported by RHEH was held in Troms\"o, Norway, september 23-24
1995. The workshop, which was organized by Odd Gropen and Ulf
Wahlgren, was attended by 28 participants from seven countries. The
workshop was intended to generate discussion and exchange of ideas,
and a generous amount of time was allotted to each speaker.
The first one and a half days of the workshop were devoted to
two-component methods. Christel Marian from Bonn started the workshop
with an overview over two-component spin-orbit methods, both from a
theoretical and an applied point of view. An interesting example,
which Marian had studied recently, was TlH where there appears to be a
strong coupling between spin-orbit and correlation effects.
The next speaker was Ulf Wahlgren from Stockholm who presented the
mean-field spin-orbit ECP/AIMP method which was developed in Bonn and
Stockholm. Results obtained for some Pd and Pt compounds showed the
method to be quite accurate compared to full spin-orbit all-electron
calculations.
After lunch Luis Seijo from Madrid described the AIMP-based
Wood-Boring method and results obtained for a $Ni{2+}$ as an impurity
in $MgO$, and gave an interpretation of the experimental spectrum.
Merethe Sjovoll from Troms\"o, who gave the last lecture on saturday,
described a determinant driven spin-orbit CI program which has been
developed in a collaboration with Jeppe Olsen in Lund.
The opening session on sunday morning was given by two speakers,
Christian Teichtel and Jean-Luis Heully, both from Toulouse. Heully
gave a theoretical background to and analyzed the coupling between
spin-orbit and correlation effects. with a talk entitled ``Spin-Orbit
Methods. Theory and Applications''. Teichtel described the CIPSO
method, which has been developed by the Toulouse group, and presented
a substantial number of applications to both light and heavy main
group elements.
The next speaker was Michael Dolg from Stuttgart on ``Energy Adjusted
Pseudopotentials and Spin-Orbit Operators for Heavy Elements''. Both
two- and four-component methods were covered in Dolgs talk, which also
included an impressive number of results. Dolg pointed out some
problems which are specific for nodeless ECP:s, a point which was
intensely discussed at the end of the lecture. Just before lunch Olav
Vatras gave, on request by the participants, a short overview of
spin-orbit response theory.
Sunday afternoon was devoted to four-component methods. Luuk Visscher
from Groningen described in some detail the problems involved with
symmetry and Kramers degeneracy in four-component correlated
calculations, the importance of different classes of integrals and
results of bench-mark studies on $HX$ and $X_2$, where $X$ is a
halogen. The last talk on sunday afternoon was given by Trond Saue
from Oslo on spin-orbit effects on the closed shell systems HI, HAt
and H(117) investigated at the four-component CI level.
Pekka Pyykkoe from Helsinki summed up the conference.
Engaged discussions followed each contribution, and advantages and
disadvantages for each method was penetrated at length.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Anatoli V. Titov]
*****************************
Relativistic ECP calculations
*****************************
Report on a scientific visit of Dr. Anatoli Titov (St.Petersburg Nuclear
Physics Institute, Gatchina, St.Petersburg district, Russia) a group of
Prof. Robert J. Buenker (Theoretische Chemie, Bergische Universit\"at,
Wuppertal, Germany)
September 10 - October 29, 1995.
First, an interface program has been developed in order to incorporate the
MOLGEP program (for calculation of molecular one-electron integrals with
the RECP variant (GRECP) developed in St.Petersburg) into the Relativistic
MRDCI package used in Wuppertal. The MOLGEP program has been checked and
optimized in the part of analytic evaluation of radial integrals with the RECP.
Thus adapted package has been used for the numerous test calculations of
the Hg atom employing the RECP versions developed by St.Petersburg and other
groups (20-electron GRECP: Tupitsyn et al., JCP 103, 6548 (1995); Mosyagin et
al., Preprint PNPI N2050 (St.Petersburg, 1995); 12 & 20-electron RECPs of Ross
et al.: JCP 93, 6654 (1990); 20-electron "Energy-adjusted" PP of H\"aussermann
et al.: Mol.Phys. 78, 1211 (1993)) with different basis sets.
For the small-core (20 valence electrons) Ross RECP and GRECP there has
been obtained a large underestimation (1000-2000 cm^{-1}) of the spin-orbit
(SO) splitting for the [5s^2 5p^6 5d^10 6s^1 6p^1] ^3P-term (J=0,2) within
the AREP/MRDCI scheme followed by the Spin-Orbit CI calculations (scalar wave
functions), whereas the energy-adjusted PP gives an error of 100 cm^{-1}
(Mol.Phys. 78, 1211) in comparison with the experimental data. Such results
are in contradiction with those of Preprint PNPI N2050, which have been
calculated within a numerical two-component approach and show overestimations
in all cases: <10 cm-1 for GRECP, 40 cm-1 for Ross RECP (20 el.) and 1000 cm-1
for H\"aussermann PP.
On the basis of the thorough analysis of the obtained data it has been
concluded that both the explicit inclusion of the outer core 5s and 5p shells
in the calculation and correct SO-splitting for the 5p1/2,3/2 and 5d3/2,5/2
subshells are important for an accurate calculation of excitation energies
(300 cm-1 and better) and a problem is to combine the spinor representation
for the outer core (first of all, for the 5p shells) with the orbital repre-
sentation for the valence 6s,6p shells in order to minimize the computational
expences. Otherwise, the spinor representation can be more appropriate.
A scheme for such a "spinor/orbital" approach has been developed and
the corresponding codes are in progress now. We are planning to continue
this work (development of the RECP/MRDCI method for precise diatomic
calculations, generation of optimal RECPs and basis sets; test atomic and
molecular calculations) and to prepare a paper on our results for the Hg atom.
Finally, I am grateful to Prof. R.Buenker, Dr. A.Alekseyev and other
members of the group for fruitful discussions and very kind hospitality which
I met in Wuppertal. I would like to thank European Science Foundation and
organizers of the REHE-network for the financial support having made this
visit possible.
Anatoli Titov
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by W.H.E. Schwarz]
Report on a short term visit of W. H .E. Schwarz, Theoretical Chemistry,
University of Siegen, Germany, to Prof. A. Rutkowski, Department of Mathematics
Pedagogical University, in Olsztyn (Poland) from November 18 to 23, 1995.
We have improved the formalism of our EFFECTIVE HAMILTONIAN APPROACH to the
determination of relativistic near-degenerate states in a nonrelativistic model
space (compare the report in REHE newsletter 10). In addition to Rutkowski's
and Kutzelnigg's versions of direct relativistic perturbation theory, we
suggest a third version, which has a c-independent metric. This leads to a
simpler counting of orders in 1/c**2. Each of the three approaches leads to
its Bloch equation. It is shown that the approaches are equivalent.
The Bloch equation can be solved numerically by an iterative process to all
orders, or it can be expanded in a perturbative series. The corresponding
effective hamiltonian equation (to infinite order, or to the order given by
the expansion) can be solved by diagonalization or in a perturbative manner.
A corresponding manuscript will be published in the J. Chem. Phys.
W.H.E. Schwarz, Theoretische Chemie,
Universitaet, D-57068 Siegen, Germany
e-mail: schwarz@chemie.uni-siegen.d400.de
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- P A P E R S F U N D E D B Y R E H E
>>> please send a preprint of papers funded by REHE to Bernd A. He\ss,
>>> Institut f\"ur Physikalische und Theoretische Chemie, Universit\"at Bonn,
>>> 53115 Bonn, Germany
J. E. Sienkiewicz, S. Fritzsche and I. P. Grant
Mol. Opt. Phys. 28 (1995) L633-L636.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Hans Joergen Jensen]
A paper entitled "Relativistic 4-component Multi-Configurational
Self-COnsistent Field Theory for Molecules: Formalism" by Hans J{\o}rgen Aa.
Jensen, Kenneth G. Dyall, Trond Saue, and Knut F{\ae}gri, Jr. has been
accepted for publication by J.Chem.Phys. The formalism parallels a direct
second-order restricted-step algorithm developed for nonrelativistic
molecular calculations. The paper focuses on the differences required by the
use of the Dirac Hamiltonian with the incorporation of time-reversal symmetry
and D_{2h} point group symmetry. It is found that an efficient algorithm
requires only twice the memory used by the largest nonrelativistic
calculations in the equivalent basis, due to complex arithmetic. The
feasibility of the calculations is then determined more by the disk space for
storage of integrals and N-particle expansion vectors. Post-script preprints
in electronic form are available from the authors.
We may add that the idea for this project was fostered at the NATO ASI in
Vancouver in 1991 organized by G.L. Malli, and this is thus an example of how
international meetings may open possiblities for new research collaborations.
It has taken some time because of the long distances, but we now think that
we have succeeded in developing the formalism for a reliable, robust and
efficient algorithm for 4-component relativistic MCSCF calculations.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Pekka Pyykko]
Final report for the Workshop
Calculation of NMR Parameters
held in Helsinki (Finland)
on December 11 - December 14, 1995
Nuclear magnetic resonance (NMR) is one of the most important
spectroscopic methods in chemistry and physics, and has recently
also become important in other fields, such as biosciences and medicine. The
spectroscopic information is carried by a number of parameters,
like the spin-spin coupling tensors, chemical shift tensors,
nuclear quadrupole coupling tensors etc. These parameters are
properties of the electronic shell of the sample molecule. They are
strongly influenced by relativistic effects for the heavier elements and
a workshop on the theory of NMR parameters was on the the list of
'Strategic objectives' of the ESF Programme REHE for several years.
Originally it was planned that this event would take place in Denmark,
but it turned out to be more practical to use the existing infrastructure of the
traditional Winter School in Theoretical Chemistry at the Department
of Chemistry, University of Helsinki, Finland.
In addition to this European and domestic role, NorFA (Nordiska
Forskerutdannelse\-aka\-de\-min, Oslo) granted support for bringing in
12 Danish, Norwegian or Swedish graduate students or post-docs.
Scientific Programme
A trunk course, 'Basic theories of magnetic properties' (6 h),
was held by Jens Oddershede (Odense). Particular attention was devoted
to the question of gauge invariance. New aspects, like making the
diamagnetic contribution formally a second order one, were quoted.
Applications from the author's group were described on spin-spin coupling
constants, chemical shifts and spin-rotation constants.
J\"urgen Gauss (Mainz) talked about 'Electron-correlation methods for
chemical shifts'. Although an MRCI approach is necessary in certain
cases, the 'best' approach for most molecules is CCSD(T). Then,
the obtained accuracy of the $\sigma$ tensor sometimes
approaches 1 ppm for 2nd-row elements (B, C, F)!
Kenneth Ruud (Oslo) presented variational, MCSCF methods
using local gauge origins. His goal was the simulation of NMR spectra
starting from the stoichiometry of the compound.
The CHF-level, IGLO (Individual Gauge Origins for Local Orbitals),
and the corresponding MCIGLO methods
was presented for NMR variables by Ulrich Fleischer and for magnetic
susceptibilities by Werner Kutzelnigg (both of Bochum). This approach has
wide applications for 2nd-, 3rd- and 4th-row elements, such as B, C, P or Se.
Its reliability allows the calculated chemical shifts to be used as
tests of the assumed (or calculated) molecular geometry. The IGLO
programme is available free of charge.
H. Nakatsuji (Kyoto) presented CHF-level calculations of chemical shifts
for light- and heavy-metal compounds. One-electron spin-orbit (SO) effects were
included using perturbation theory, and were verified to account
for the so-called 'heavy-atom chemical shifts'. For the first time, such
calculations were done for heavy nuclei. Excellent
results were obtained for group-4 tetrahalides, up to SnX$_n$Y$_{4-n}$. The
valence-MO Fermi-contact term dominated the SO-induced shift. The
results for the mercury shifts in HgX$_2$, platinum shifts in
PtX$_4^{2-}$ or tungsten shifts were slightly worse.
Successful density-functional calculations of both $J$ and $\sigma$
were presented by Martin Kaupp (Stuttgart). More precisely, a
sum-over-states, SOS-DFPT approach was chosen.
For calculations of light-element NMR parameters in heavy-element
compounds, pseudopotentials could be used on the latter.
The calculated QR $^{13}$C shifts in organomercury compounds were good,
but not excellent, possibly due to missing SO terms.
The calculated $^1$H shifts were actually worse.
The 1-electron SO-induced shifts in the standard tests of HX
and CH$_n$X$_{4-n}$
(X = F - I) gave the usual results. Many further results on
inorganic and organometallic systems were shown,
including the $cis$ and $trans$
two-bond coupling constant $J({\rm P-P})$ in M(CO)$_4$(PH$_3$)$_2$.
A bridge to corresponding solid-state DFT calculations of hyperfine
properties was made by P. Dederichs (J\"ulich).
Such calculations are
now also able to yield nuclear quadrupole moments for elements, like Fe
and Ru. At quasirelativistic (QR) level, the magnetic hyperfine Hamiltonian
must be transformed (see Bl\"ugel et al., PR B 35 (1987) 3271).
Using the non-relativistic, $\delta$-function form together with QR
wave functions gives wrong results.
The early work on relativistic correction factors for hyperfine properties and
nuclear quadrupole coupling effects were presented by Pekka Pyykk\"o
(Helsinki). Jukka Jokisaari (Oulu) gave an introduction to
the experimental determination of NMR
parameters.
Attendance
There were 10 lecturers, one representing Japan and the others REHE
member countries. Of the 42 registered participants, two were
Estonian (from Tallinn and Tartu), two Russian (from Moscow and St.
Petersburg) and the other 38 from REHE countries.
Pekka Pyykk\"{o} Dage Sundholm
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- C O N F E R E N C E N E W S
'Conference News' (in general they should NOT overrun about 1 page)
may be provided by organizers or their scientific secretaries. --
For meetings and workshops supported by ESF the submission of such
a report is a m u s t . To facilitate my job the reports should
be forwarded to my attention via E-mail.
Also please send information about conferences that might be of interest
for the members of the REHE community.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Ken Dyall]
REHE-SPONSORED STUDY CENTRE
INTRODUCTION TO RELATIVISTIC QUANTUM CHEMISTRY:
AN INTENSIVE COURSE FOR GRADUATE STUDENTS
University of Odense, June 6-9, 1995
An intensive course designed as an introduction to relativistic quantum
chemistry was given by Dr. Ken Dyall at the University of Odense,
Denmark, from Tuesday 6th June to Friday 9th June. Dr. Dyall was
sponsored by the Danish Research Academy for a 3-month visit to Odense
for the purpose of giving this course to Danish graduate students. Due
to the specialist nature of the course and the recent expansion of
interest in the area of relativistic quantum chemistry, it was opened to
students from other countries as well. The course was designated a REHE
Study Centre, and with a grant from REHE, ten students from central and
western Europe received scholarships to attend the course. Eleven
students from the rest of Scandinavia and the Baltic area were funded by
a grant from NorFA, the Nordic Research Education Academy. The total
number of participants in the course was about 40, with participants
from Denmark, Sweden, Norway, Finland, Russia, Germany, the Netherlands,
Hungary, Slovakia, the Czech Republic, Britain and the United States.
The intention of the course was to provide a broad but comprehensive
background to 4-component wave function methods which would permit
students to engage in further investigation of the areas which were of
particular interest to them, making use of the course notes and
bibliography.
The course covered classical relativistic theory to provide a background
for quantum theory, the development of the Dirac equation, its solutions
for atoms and its spectrum, finite basis set expansions for the Dirac
equation, the development of second quantization and its application in
the Dirac equation and the derivation of the electron-electron
interaction from QED, double group and time-reversal symmetry,
Dirac-Hartree-Fock theory, a sketch of correlation methods, and various
approximations and approaches to the solution of the Dirac equation,
including direct perturbation theory, the Foldy-Wouthuysen and
Douglas-Kroll transformations, the elimination of the small component,
the Chang-Pelissier-Durand approach and the modified spin-free Dirac
equation.
Kenneth G. Dyall dyall@pegasus.arc.nasa.gov
Hans Joergen Aa. Jensen hjj@dou.dk
Jens Oddershede jod@dou.dk
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by S. Wilson]
European Workshop on
QUANTUM SYSTEMS IN CHEMISTRY & PHYSICS
14-17 April, 1996
i Cappuccini, San Miniato, Italy
The Workshop will bring together chemists and physicists interested in
many-body quantum systems in the molecular sciences with an emphasis on
innovative theory and its applications rather than computational
implementation.
The Workshop is being held in connection with an EC COST Chemistry (D3)
co-operative project involving research groups in France, Italy, Spain, United
Kingdom and Bulgaria (a prospective member of COST).
The Workshop will include sessions on:
Density matrices and density functionals
Electron correlation effects: CI and many-body methods
Relativistic formulations
Valence theory: the description of chemical bonds
Nuclear motion, vibronic effects and flexible molecules
Response theory: molecular properties and spectra
Condensed matter: crystals and clusters, surfaces and interfaces
Chemical reactions
Organizing Committee:
R. McWeeny (Chair), Pisa, M. Georgiev, Sofia, J. Maruani, Paris, Y.G. Smeyers,
Madrid, S. Wilson, Oxon
Further details may be obtained from S. Wilson (e-mail: s.wilson@rl.ac.uk)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by S. Wilson]
NATO Advanced Study Institute
_____________________________
Problem Solving in
COMPUTATIONAL MOLECULAR SCIENCE:
Molecules in Different Environments
_____________________________
Bad Windsheim, Germany
12th-22nd August, 1996
Organized by:
G.H.F. Diercksen, Max-Planck-Institut fur Astrophysik, Garching
S. Wilson, Rutherford Appleton Laboratory, Oxon
_____________________________
Further details will be available from S. Wilson (e-mail: s.wilson@rl.ac.uk)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Knut Faegri]
Workshop announcement:
H E R E C
HEAVY ELEMENTS AND RELATIVISTIC EFFECTS IN CATALYSIS.
A workshop organized under the REHE program of the European Science Foundation.
March 8 - 10, 1996 at Soria Moria Conference Center, OSLO Norway.
Catalysis is a fundamental aspect of modern chemistry in research as well as
in industrial production. Despite its great importance to chemistry much of
the knowledge in the field of catalysis is purely empirical and many processes
are poorly understood. The theoretical treatment of catalysis has been hampered
by the fact that catalysts frequently are complex systems, too complex for
accurate theoretical treatments. Also many catalysts are based on complexes
and compounds involving heavy metals, meaning that relativistic effects may
influence bonding and reactivity in a decisive manner.
On this background we wish to organize a workshop that would bring together
experimentalists working with heavy element compounds in catalysis and
synthesis and theoreticians presently involved in the development of methods
for quantitative description of systems where the relativistic effects are
significant. The format of the conference will be a limited number of fairly
comprehensive lectures each with ample time for discussion. We will encourage
participants who are not giving these lectures to prepare in advance for the
discussion, possibly with a small number of tranparencies if they so desire.
We also want to encourage a large number of poster contributions, and will
reserve at least one long session for this. Emphasis will be placed on
establishing communication between experimentalists and theoreticians, and
lecturers will be instructed to allow for a degree of non-speciality in the
audience.
The workshop will start at 0900 on Friday March 8'th, with participants
expected to arrive in the afternoon or evening of March 7'th, and will
conclude with a morning session on Sunday March 10'th. There will be (at least)
one poster session. The conference fee is 1200 NOK. The number of participants
is limited, and registrations will (with some minor exceptions) be accepted on
a first-come-first-served basis.
The following speakers will give plenary lectures:
Prof. Emily Carter, UCLA, Los Angeles.
Prof. Richard Catlow, The Royal Institution, London.
Dr. Michael Dolg, Max Planck Institut fuer Physik Komplexer
Systeme,Stuttgart.
Prof. D. M. Heinekey, University of Washington,Seattle.
Prof. Bernd Hess, Universitat Bonn.
Prof. Rutger A. van Santen, Eindhoven University of Technology.
Prof. Helmut Schwarz, Technische Universitat Berlin.
Prof. Per Siegbahn, University of Stockholm.
Prof. Mats Tilset, University of Oslo.
Dr. Luuk Visscher, University of Groningen.
To apply for participation in the workshop, complete the attached form, and
return to:
Jon Laerdahl,
Dept. of Chemistry, University of Oslo,
P.O.Box 1033 Blindern,
N-0315 OSLO, Norway.
e-mail: j.k.lardahl@kjemi.uio.no
tlf: (47) 22 85 54 31; fax (47) 22 85 54 41
Any questions should also be directed to Jon Laerdahl, or to any other member
of the organizing committee. The deadline for applications is
January 20 1996
We hope to see you at the workshop in Oslo!
ORGANIZING COMMITTEE:
Prof. Jan Almlof, Univ. of Minnesota (mf10101@uc.msc.umn.edu)
Director of Research, Ole Henrik Ellestad, SINTEF/Oslo.
Prof. Knut Faegri, Univ. of Oslo (knut.fagri@kjemi.uio.no)
Prof. Odd Gropen, Univ. of Tromso (oddg@kjem.uit.no)
Siv. ing. Jon Laerdahl, Univ. of Oslo (j.k.lardahl@kjemi.uio.no)
------------------------------------------------------------------------------
H E R E C
March 8 - 10, 1996.
Application form (deadline Jan 20).
Family name:
First name: Title:
Adress:
Telephone: Telefax: E-mail address:
Main research interests:
Do you wish to present a poster? (x where appropriate) Yes No
Students wishing to participate should have a recommendation from their
supervisor:
I confirm that (name of student):
is a student at (name of institute):
I support her/his application for participation in the HEREC workshop.
(sign.):
Send application form before Jan 20 to:
Jon Laerdahl,
Dept. of Chemistry, University of Oslo,
P.O.Box 1033 Blindern,
N-0315 OSLO, Norway.
or by electronic mail to:
e-mail: j.k.lardahl@kjemi.uio.no
or by telefax to:
Jon Laerdahl,
(47) 22 85 54 41
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- P O S I T I O N S available
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by J. Ladik]
At The Chair for Theoretical Chemistry of the University
Erlangen-Nrnberg (Prof. J. Ladik) a graduate student position
(paid by DFG according to BAT IIa/2) is to be filled. The
scientific project is "Relativistic Investigation of Band
Structures of 1-, 2-, and 3D Solids with Heavy Atoms", which
belongs to the DFG "Schwerpunkt" "Theory of Relativistic Effects
in Chemistry and Physics of Heavy Elements".
Interested physicists or theoretically educated chemists should
contact Prof. J. Ladik, Lehrstuhl fr Theoretische Chemie,
Universit\"at Erlangen-N\"urnberg, Egerlandstra{\ss}e 3, 91058 Erlangen,
Tel. 09131/85-7766, Fax 09131/85-7736, e-mail:
ladik@pctc.chemie. uni-erlangen.de.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[communicated by Manuel Richter]
4 PhD positions at the Max Planck Research Group
"Theory of complex and correlated electron systems"
Applications are invited for 4 PhD positions at the Max Planck Research Group
"Theory of complex and correlated electron systems", University of Technology
Dresden (Germany), to be occupied as soon as possible. The work will be devoted
to the microscopic theory (based on electronic structure calculations)
of magnetism and transport in intermetallic systems with d and/or f electrons.
The applicant should have basic knowledge of theoretical solid state
physics and some experience with numerical calculations.
Salary will be approximately DM 1900 per month (i.e. 1300 after tax and
social insurance), and the appointment will be for two years in the
first instance with the option of one year prolongation, if work
proceeds successfully.
For detailed information and applications please contact:
Prof. H. Eschrig
Max Planck Arbeitsgruppe "Elektronensysteme"
TU Dresden, Fachrichtung Physik
01062 Dresden
tel. +49-351-463-3853
fax. +49-351-463-7029
email helmut@tmps06.mpg.tu-dresden.de
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- P O S I T I O N S sought
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
[no material for this section in the current newsletter]
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
================================================================================
--- ADDRESS LIST
The REHE address list comprises 173 scientists as of December 18, 1995; the
next address list will be provided with newsletter no. 19
This newsletter is mailed to all collegues presently in the REHE mailing
list.
If you don't find your name in the list below, please complete the form
and send it back per e-mail to hess@uni-bonn.de
>>> PLEASE include TEL, FAX, E-MAIL <<<
=================================================================
I am interested in receiving the REHE newsletter
NAME
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ADDRESS
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MAIN RESEARCH INTERESTS
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
BELGIUM
1) Michel Godefroid
CANADA
2) S.P. Goldman
3) Vedene H. Smith,Jr.
DENMARK
4) Gustavo Adolfo Aucar <09a02gaa@arunne.bitnet>
5) Jens Peder Dahl
6) Hans J\o rgen Aa. Jensen
7) Jens Oddershede
8) Sten Rettrup
9) Stephan P.A. Sauer
ESTONIA
10) Uko Maran
FINLAND
11) Tapio T. Rantala
12) #e runeberg@csc.fi
13) Dage Sundholm
FRANCE
14) P. Braunstein
15) H. Chermette
16) Chantal Daniel
17) J. P. Desclaux
18) Pascal H. Fries
19) Jean-Louis Heully
20) Paul INDELICATO
21) Elise Kochanski
22) Michel Pelissier
23) Marie-Madeleine ROHMER
24) Christian Teichteil
GERMANY
25) Aleksey B. Alekseyev
26) Dirk Andrae
27) John BANHART
28) Robert J. Buenker
29) Klaus Capelle
30) Michelle Carnell
31) Christian Chang
32) Geerd H. F. Diercksen
33) Klaus Dietz
34) Michael Dolg
35) Reiner Dreizler
36) Carsten Duesterhoeft
37) Hubert Ebert
38) Roland Feder
39) Gregor-Martin Fehrenbach
40) Robert Franke
41) Burkhard Fricke
42) Lothar Fritsche
43) Norbert Geipel
44) Walter Greiner
45) E.K.U. Gross
46) Christoph Heinemann
47) J\"urgen Hinze
48) Siegfried Huebener
49) Martin Kaupp
50) Stefan Keller
51) Dietmar Kolb
52) Karl Klinkhammer
53) J. Hrusak
54) J. V. Kratz
55) J. K\"ubler
56) W. Kutzelnigg
57) J. Ladik
58) M. Mahnig
59) Christel M. Marian
60) Franz Mark
61) Christoph Maerker
62) Martin Moedl
63) Andreas Nicklass
64) Edgar Ottschofski
65) Valeria Pershina
66) S.D. Peyerimhoff
67) H. Pilkuhn
68) Bernd Reichert
69) Markus Reiher
70) Manuel Richter
71) Notker R\"osch
72) Matthias Schaedel
73) Werner Scheid
74) Paul von Ragu\'e Schleyer
75) Hubert Schmidbaur
76) W.H.Eugen Schwarz
77) Wolf-Dieter Sepp
78) Gerhard Soff
79) Hermann Stoll
80) Detlev Suelzle
81) Birgit Willerding
82) G\"unter Wunner
GREECE
83) P. Marketos
HUNGARY
84) Laszlo Nyulaszi
ISRAEL
85) Ephraim Eliav
86) Uzi Kaldor
ITALY
87) Maurizio Casarin
88) E. Clementi
89) P. Fantucci
90) Paolo Palmieri
91) Lorenzo Pisani
92) Angela Rosa
LITHUANIA
93) BOGDANOVICH Pavel
94) Zenonas Rudzikas
95) Dalia Satkovskiene
96) Juozas Sulskus
MALAYSIA
97) Mat Roni Abdul Rahman
Library
Universiti Sains Malaysia
Minden, 11800 Penang
Malaysia
NETHERLANDS
98) Simon Faas
99) Robert A. de Groot
100) Bert de Jong
101) E. van Lenthe
102) Joop van Lenthe
103) Hirzo Merenga
104) Wim Nieuwpoort
105) Jaap G. Snijders
106) Luuk Visscher
107) Svetlana Kotochigova
NEW ZEALAND
108) Peter Schwerdtfeger
NORWAY
109) Odd Gropen
110) Jon K. Laerdahl
111) Inge Roeggen
112) Trond Saue
OESTERREICH
113) Dieter Gruber
114) Robert Polly
POLAND
115) Maria Barysz
116) Jacek Bieron
117) Jacek Kobus
118) Zdzislaw LATAJKA
119) Andrzej Wojciech Rutkowski
120) Jacek Migdalek
121) Barbara Nissen-Sobocinska
122) Szczepan Roszak
123) J'ozef Eugeniusz Sienkiewicz
124) Maria Stanek
125) Radoslaw Szmytkowski
PORTUGAL
126) Jose Manuel Pires Marques
RUSSIA
127) Titov Anatoli
128) Alexander A. BAGATUR'YANTS
129) Ulyana I. Safronova
130) Vladimir Shabaev
131) V.L. Yakontov <\"m1s2s::yakhontov\"@cosmo.physi.uni-heidelberg.de>
SLOVAKIA
132) Stanislav Biskupic
133) Vladimir Kelloe
134) Martina BITTEREROVA
135) Miroslav Urban
SOUTH KOREA
136) Yoon Sup Lee
SPAIN
137) Inmaculada Martin
138) Luis Seijo
SWEDEN
139) Lars A. Bengtsson
140) Stephan Fritzsche
141) Sven Larsson
142) Boris Minaev
143) Jeppe Olsen
144) Ann-Marie M\aa rtensson-Pendrill
145) Arne Ros\'en
146) Andrzej J. Sadlej
147) Per Svensson
148) Ulf Wahlgren
SWITZERLAND
149) Helmut Sigel
150) Walter Thiel
UNITED KINGDOM
151) Dr. S. Ait-Tahar
152) G. Y. Guo
153) Richard E. Moss
154) A. M. Simper
BNFL Company Research Laboratory
Springfield Works Salwick
Preston PR4 OXJ
155) Harry Quiney
156) Stephen Wilson
USA
157) Kenneth George Dyall
158) Walter C. Ermler
159) Charlotte Froese Fischer
160) Yasuyuki Ishikawa
161) Svetlana Kotochigova
162) Ajaya K. Mohanty
163) Farid A. Parpia
STEERING COMMITTEE
164) E.J. Baerends
165) J.P. Daudey
166) Knut Faegri
167) Ian P. Grant
168) Bernd Artur He\ss
169) J. Karwowski
170) Pekka Pyykk\"o
171) Karlheinz Schwarz
172) A. Sgamelotti
173) Dr. Hans Karow
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
End of REHE Newsletter No. 16