ALAM, a program for the calculation and expansion of molecular charge densities

Published: 1 December 1980| Version 1 | DOI: 10.17632/xzyxbjczd7.1
Michael A. Morrison


Title of program: ALAM Catalogue Id: ACZW_v1_0 Nature of problem The single-electron probability density function for a closed-shell linear diatomic or triatomic molecule is calculated from a single- configuration molecular-orbital wavefunction that is made up of nucleus-centred Slater-Type-Orbitals (STO's). The resulting function is expanded in Legendre polynomials in a single-centre coordinate system. Versions of this program held in the CPC repository in Mendeley Data ACZW_v1_0; ALAM; 10.1016/0010-4655(80)90076-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics