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A charge conserving approximation method for quantum chemical calculations

✍ Scribed by Fu-Jiang Ding; Liang-Fu Zhang; Guang-Nian Li

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
374 KB
Volume
150
Category
Article
ISSN
0009-2614

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✦ Synopsis

A charge conserving approximation method for ab initio calculations is presented. We replace STOs by STO-2G functions for evaluating three-and four-center integrals and keep the STO-2G two-orbital charge distributions having the same total charge as the STOs. Results are presented for test calculations on six molecules,

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