TITLE

Analytic energy gradients with frozen molecular orbitals in coupled-cluster and many-body

AUTHOR(S)
Baeck, Kyoung K.; Watts, John D.; Bartlett, Rodney J.
PUB. DATE
September 1997
SOURCE
Journal of Chemical Physics;9/8/1997, Vol. 107 Issue 10, p3853
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Reports on the systematic study of the magnitude and trends of the effects of frozen molecular orbitals in coupled-cluster and many-body perturbation theory methods. Theoretical considerations and implementations; Effects of core correlation on geometry and vibrational frequencies.
ACCESSION #
4246827

 

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