✦ LIBER ✦

A numerically stable orbital connection for the calculation of analytical Hessians using perturbation-dependent basis sets

✍ Scribed by Kenneth Ruud; Trygve Helgaker; Jeppe Olsen; Paul Jørgensen; Keld L. Bak

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 379 KB
Volume: 235
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00092-i

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✦ Synopsis

It is demonstrated that calculations of second-order molecular properties using perturbation-dependent basis sets are most efficiently carried out using the natural connection.