Analytic evaluation of energy gradients for the singles and doubles coupled cluster method including perturbative triple excitations: Theory and applications to FOOF and Cr2-Reference-Cited by-同舟云学术

Analytic evaluation of energy gradients for the singles and doubles coupled cluster method including perturbative triple excitations: Theory and applications to FOOF and Cr2

Published:1991-01 Issue:1 Volume:94 Page:442-447
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Scuseria Gustavo E.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.460359

Reference72 articles.

1. Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

2. Analytic gradients from correlated wave functions via the two‐particle density matrix and the unitary group approach

3. Derivative studies in configuration–interaction theory

4. Energy derivatives for configuration interaction wave functions

5. The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule

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