Dynamic optimisation of molecular wavefunctions and geometries

✍ Scribed by Andrew Willetts; Nicholas C. Handy

• Book ID: 103031081
• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 675 KB
• Volume: 227
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00799-3

✦ Synopsis

The aim of this work is, commencing from an arbitrary starting point, to locate regions near minima on the molecular ab initio potential energy surface. We work within the self-consistent field approximation. We use the method of dynamic evolution to optimise the geometry and the molecular wavefunction, which is itself optimised at every nuclear step. Examples are given for small and medium sized molecules.