Optimization of molecular orbitals: Easy parametrizations of little rotations suitable for functional iteration

✍ Scribed by Ermanno Gianinetti

• Publisher: John Wiley and Sons
• Year: 1973
• Tongue: English
• Weight: 374 KB
• Volume: 7
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560070504

✦ Synopsis

Abstract

The method of functional iteration applied to orbital optimization is proposed. The main problem, i.e., the most economical parametrization of the rotations of the molecular orbitals, is resolved. First and second derivatives of rotations with respect to the parameters are given. The fact that the orbital space can be decomposed in subspaces such that energy is invariant against transformations of these subspaces into themselves is explicitly taken into consideration.