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Method of complex molecular orbitals
Author(s) -
Hendekoviá J.
Publication year - 1974
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080515
Subject(s) - basis set , molecular orbital , slater type orbital , sto ng basis sets , atomic orbital , localized molecular orbitals , linear combination of atomic orbitals , molecular orbital theory , ground state , physics , valence bond theory , basis (linear algebra) , atomic physics , molecule , chemistry , computational chemistry , quantum mechanics , mathematics , geometry , electron
In the spirit of Löwdin's extended HF scheme, an SCF method for the description of the molecular ground state, based on complex molecular orbitals, is developed. As a special case the method of parity mixing in orbitals is formulated. A calculational procedure for solving derived secular equations is described and numerical results, obtained in the minimal basis set, are reported for the N 2 and CO molecule. Resulting ground state energies are close to the energies of the CI calculations with the same set of orbitals.