A new method for choosing the rotation angle in the usual indirect localization promdure consisting of the itemtie use of 2 X 2 rotation matices is suggested. Cakulation~ reported here obtaining the localized orbit& of the water mole-cuIe show this new method to converge much more ,quickly and to a
An improved molecular orbital localization scheme
β Scribed by W.S. Verwoerd; V. Nolting
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 443 KB
- Volume
- 15
- Category
- Article
- ISSN
- 0097-8485
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π SIMILAR VOLUMES
Dipole and quadrupole moments computed in the fragment molecular orbital (FMO) scheme reproduce the results from the full molecular orbital (MO) theory within a few percent error. It is also shown that the FMO molecular orbitals for creating the FMO density matrix of each fragment provide qualitativ
## Abstract In a previous paper, a scheme of integral approximation was proposed, in which a large number of twoβelectron integrals containing a certain kind of orbital pairs, i.e., weakly related pairs, can be neglected. A new criterion for partitioning orbital pairs into two groups, i.e., strongl