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A charge-conserving approximation method for ab initio calculations

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

Book ID
112058835
Publisher
John Wiley and Sons
Year
1989
Tongue
English
Weight
331 KB
Volume
7
Category
Article
ISSN
0256-7660

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๐Ÿ“œ SIMILAR VOLUMES

A charge conserving approximation method
A charge conserving approximation method for quantum chemical calculations
โœ Fu-Jiang Ding; Liang-Fu Zhang; Guang-Nian Li ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 374 KB

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 calculati

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โœ Douglas L. Wilhite; Robert N. Euwema ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 326 KB

Two charge-conserving integral approximations are presented, one for nqlecting and another for approximating the less important integrals that arise in quantum chemicsl calculations on molecular systems. Results are presented for test calculations on ethylene and glycine.

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โœ M. N. Bellido; J. A. C. Rullmann ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 777 KB

Ab Initio charge distributions for amino acid dipeptides are derived utilizing two medium-sized basis sets. Peptide charges differ in two ways from those of existing force fields: the magnitude of the peptide dipole and the dependency on the residue type. The merging of charge distributions of side