Errors in the three CPC versions of the program to calculate the single centre expansion of the electron diatomic-molecule static potential.
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https://data.mendeley.com/datasets/7wv94b8k6m
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资源简介：
Title of program: STOEX
Catalogue Id: AALA_v1_0
Nature of problem
The accuracy of the cross-sections obtained in the single centre formulation of the electron-molecule scattering problem depends heavily on the quality of the one-centre expansion of the multicentre LCAO molecular orbitals. Therefore, it is desirable to study carefully the convergence of the Slater-type atomic orbitals about a displaced origin.
Versions of this program held in the CPC repository in Mendeley Data
AALA_v1_0; STOEX; 10.1016/0010-4655(86)90028-7
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
创建时间：
2019-11-11
