Analytical nuclear gradients of the explicitly correlated Møller-Plesset second-order energy

Molecular Physics

Volumn 108, Issue 13, 2010, Pages 1783-1796

  Hofener, Sebastian ^a   Klopper, Wim ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

analytical nuclear gradients; electron correlation; explicitly correlated theory; second order M ller Plesset perturbation theory

Indexed keywords

ANALYTICAL COMPUTATIONS; AUXILIARY BASIS SETS; BASIS SET SUPERPOSITION ERRORS; BASIS SETS; BASIS-SET LIMITS; DENSITY FITTING APPROXIMATIONS; EXPLICITLY CORRELATED THEORY; GAUSSIAN GEMINALS; HARTREE-FOCK; INTERACTING MOLECULES; PLESSET PERTURBATION THEORY; PROGRAM PACKAGES; SECOND ORDER PERTURBATION THEORY; SECOND ORDERS; SECOND-ORDER ENERGIES; SINGLE EXCITATION;

ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; MOLECULAR PHYSICS; OLIGOMERS; SOFTWARE PACKAGES;

PERTURBATION TECHNIQUES;

EID: 77954625753     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.490795     Document Type: Article

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