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On a scheme for the calculations of large molecules in the molecular orbital approximation

✍ Scribed by D.A. Zhogolev; L.M. Zibarova


Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
369 KB
Volume
22
Category
Article
ISSN
0009-2614

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✦ Synopsis


The possibility of decreasing the number of molecular integrals to be calculated by using the same basis of high symmetry for all molecules is disked.


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The efficiency of modified virtual orbitals (MVO) of ionic type and of approximate orthogonalized natural orbitals (ONO) in the CI-SD calculations was studied for 0, and SO, molecules and compared with the commonly used canonical virtual orbitals (CVOs). The systems studied represent a class of elec