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Use of the general virial theorem in calculations with approximate wave functions

โœ Scribed by M. N. Adamov; V. V. Kosarev; A. V. Tulub


Publisher
SP MAIK Nauka/Interperiodica
Year
1968
Tongue
English
Weight
166 KB
Volume
9
Category
Article
ISSN
0022-4766

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We compare calculated total energies for 150 open-chain molecules using ab initio methodology and the PRDDO approximations. The bulk of the errors implicit in the PRDDO approximations are apparently of a one-center nature, i.e., they are due to the number and type of atoms in the molecule, and not t