Rotational invariance in analytic first, second and third energy derivative studies in molecular electronic structure theory

✍ Scribed by Mark A. Vincent; Paul Saxe; Henry F. Schaefer III

• Publisher: Elsevier Science
• Year: 1983
• Tongue: English
• Weight: 338 KB
• Volume: 94
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(83)80742-8

✦ Synopsis

The anafyric determination of second and third energy derivatives in Hartree-Fock theory will probably become routine during the nest few years. Rotational invariance may be esploited to reduce the number of truly unique integal derivatives in such theoretical treatments. A systematic treatment of these invariance properties is presented here. l_ introduction 'olumc 91. number 1 5. Conclusions CHEMICAL PHYSICS LETTERS