ALAM, a program for the calculation and expansion of molecular charge densities
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资源简介：
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)
创建时间：
2019-11-11
