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Molecular-Orbital Theory of Diamagnetism. I. An Approximate LCAO Scheme

✍ Scribed by Pople, J. A.


Book ID
121213082
Publisher
American Institute of Physics
Year
1962
Tongue
English
Weight
810 KB
Volume
37
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES


Test of an integral approximation scheme
✍ Hiroshi Kashiwagi; Toshikazu Takada πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 358 KB

## Abstract __Ab initio__ LCAO SCF MO CI calculations of naphthalene are carried out with a minimal basis set to test an integral approximation scheme proposed in a previous paper. When 71.3 and 53.0% of the two‐electron integrals are neglected, the errors in the SCF total energy are only βˆ’0.0534 a