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SCF perturbation theory and intermolecular interactions

✍ Scribed by M. V. Basilevsky; M. M. Berenfeld


Publisher
John Wiley and Sons
Year
1972
Tongue
English
Weight
794 KB
Volume
6
Category
Article
ISSN
0020-7608

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Special SCF LCAO MO type equations are derived, permitting "supermolecule" calculations for intermolecular interactions, excluding basis set superposition error (BSSE) from the beginning on the basis of the "chemical Hamiltonian approach". (No additional "monomer" calculations are necessary to corre