Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: Theory and applications
- 15 April 1990
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 92 (8), 4924-4940
- https://doi.org/10.1063/1.457710
Abstract
Expressions for coupled cluster molecular energy derivatives up to third order are presented and the molecular gradient and Hessian are implemented in a computer code for the CCSD wave function. Sample calculations on water and hydrogen peroxide indicate that significant savings are obtained by calculating the Hessian analytically rather than by finite differences.Keywords
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