Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions

Journal of Chemical Physics

Volumn 129, Issue 1, 2008, Pages

  Chakraborty, Arindam ^a   Pak, Michael V ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRON CORRELATIONS; ELECTRONS; GAUSSIAN DISTRIBUTION; HELIUM; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; PROTONS; ROCKETS; TRELLIS CODES;

(E ,2E) THEORY; (MIN ,MAX ,+) FUNCTIONS; (PL) PROPERTIES; AMERICAN INSTITUTE OF PHYSICS (AIP); DENSITY-FUNCTIONAL (DF); ELECTRON ELECTRON CORRELATIONS; ELECTRON PROTON CORRELATION; ELECTRONIC WAVE FUNCTIONS; ELECTRONIC WAVEFUNCTIONS; FOCK OPERATORS; GAUSSIAN; GENERAL (CO); GRID-BASED METHODS; HARTREE FOCK (HF); MANY-ELECTRON SYSTEMS; MODEL SYSTEMS; MULTI-ELECTRON SYSTEMS; NUCLEAR DENSITIES; NUCLEAR-ELECTRONIC ORBITAL (NEO); PERTURBATION THEORY (PT); PROTON DENSITY (PD); SELF-CONSISTENT-FIELD (SCF); STRETCHING FREQUENCIES; TOTAL ENERGIES;

CORRELATION METHODS;

EID: 46749130891     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2943144     Document Type: Article

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