General subroutines for the calculation of atomic and molecular two-centre integrals

Published: 1 January 1990| Version 1 | DOI: 10.17632/b5rjrd469w.1
J.P. Hansen


Abstract The Fourier transform method for calculation of atomic and molecular two-centre integrals is programmed in Fortran, using algebraic manipulation techniques. The subroutines can be directly included numerical codes and provide efficient and general methods for the calculation of two-centre integrals for any quantum numbers or geometry. Title of program: ALAIN Catalogue Id: ABLY_v1_0 Nature of problem Calculation of two-centre overlap and coupling elements for atomic and molecular purposes based on the Fourier transform method. Versions of this program held in the CPC repository in Mendeley Data ABLY_v1_0; ALAIN; 10.1016/0010-4655(90)90147-S This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics