Method of complex molecular orbitals

✍ Scribed by J. Hendekoviá

• Publisher: John Wiley and Sons
• Year: 1974
• Tongue: English
• Weight: 760 KB
• Volume: 8
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560080515

✦ Synopsis

Abstract

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.