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

โœ Scribed by Scuseria, Gustavo E.


Book ID
115496992
Publisher
American Institute of Physics
Year
1991
Tongue
English
Weight
840 KB
Volume
94
Category
Article
ISSN
0021-9606

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Analytic evaluation of energy gradients
โœ Gustavo E. Scuseria; Henry F. Schaefer III ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 677 KB

The analytic energy gradient of the coupled cluster single, double and linearized triple excitation method (CCSDT-I ) is formulated and computationally implemented. Explicit expressions are given for the closed-shell restricted Hartree-Fock reference case. The analytic CCSDT-1 gradient method scales

Analytic evaluation of energy gradients