An approximate ab initio method for treating molecular systems is presented. Important simplifications both in the nature of the wavefktctiott as well as the multicenter integrals makes the approach comparable in cost to some of the semi-empirical schemes. At the same time the method can lead to a m
โฆ LIBER โฆ
An approximate theory of large molecules and molecular complexes
โ Scribed by G P Das; K Basu-Ghose
- Book ID
- 112925253
- Publisher
- Indian Academy of Sciences,Royal Society of Chemistry
- Year
- 1987
- Tongue
- English
- Weight
- 399 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0253-4134
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## Abstract The slow computational speed of the generalized valence bond perfect pairing method (GVBโPP) has been an impediment to its routine use. We have addressed this problem by employing a diatomics in molecules Hamiltonian derived from a second quantization perturbation approach. This results