Quantum Chemistry Course 2005, Exercise 1

(3.11.2005)

  1. Write a computer program that constructs an orthonormal basis by performing
    1. Gram-Schmidt orthonormalization
    2. Canonical orthonormalization
    3. Symmetric orthonormalization
    The non-orthogonal vectors can be obtained by using random numbers.
    Plan the code such that the subroutines can be used in fortcoming exercises.
    Choose options 1) and 2) or 3).



Dage Sundholm