Analytic energy gradients with frozen molecular orbitals in coupled-cluster and many-body perturbation theory methods: Systematic study of the magnitude and trends of the effects of frozen molecular orbitals

Journal of Chemical Physics

Volumn 107, Issue 10, 1997, Pages 3853-3863

  Baeck, Kyoung K ^a,b   Watts, John D ^a   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

^b Gangneung Wonju National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CARBON INORGANIC COMPOUNDS; CARRIER CONCENTRATION; ELECTRONS; HYDROGEN INORGANIC COMPOUNDS; MATRIX ALGEBRA; MOLECULAR VIBRATIONS; MOLECULES; PERTURBATION TECHNIQUES; POLARIZATION; QUANTUM THEORY; VECTORS;

DROPPED MOLECULAR ORBITALS; ENERGY GRADIENT METHODS; ISOMERS; MANY BODY PERTURBATION THEORY;

MOLECULAR STRUCTURE;

EID: 0031559849     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474744     Document Type: Article

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