Brueckner doubles coupled cluster method with the polarizable continuum model of solvation

Journal of Chemical Physics

Volumn 134, Issue 24, 2011, Pages

  Caricato, Marco ^a   Scalmani, Giovanni ^a   Frisch, Michael J ^a  

^a GAUSSIAN INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; ELECTRONIC STRUCTURE; NUMERICAL METHODS; SOLVATION;

ANALYTICAL GRADIENTS; BRUECKNER; COMPUTATIONAL COSTS; COUPLED-CLUSTER METHODS; COUPLED-CLUSTER SINGLES AND DOUBLES; DOUBLES COUPLED-CLUSTER METHOD; GASPHASE; HARTREE-FOCK; MOLECULAR SYSTEMS; NUMERICAL EXAMPLE; ORBITALS; POLARIZABLE CONTINUUM MODEL; REFERENCE WAVE FUNCTIONS;

CLUSTER COMPUTING;

EID: 84962448799     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3604560     Document Type: Article

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47. + complex, and for the CCSD energy change in the same complex with the RHF and UHF references, when increasing the H-H distance.