Projection between basis sets: A means of defining the electronic structure of functional subunits

✍ Scribed by William H. Fink

• Book ID: 104578354
• Publisher: John Wiley and Sons
• Year: 1973
• Tongue: English
• Weight: 318 KB
• Volume: 7
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560070602

✦ Synopsis

Abstract

The general problem of the transfer of the representation of a set of orthonormal functions from one basis to a different, nonequivalent one is considered and specialized to a matrix formulation convenient for use in molecular electronic structure calculations. A procedure is suggested for treating problems where the transfer of representation breaks into a subset of most interest and one of less interest as for example the occupied and virtual orbitals of a Hartree‐Fock SCF calculation. These techniques are then applied to obtain a representation of a methyl group from an SCF wave function for methane.