A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks

Journal of Chemical Physics

Volumn 118, Issue 4, 2003, Pages 1604-1609

  Abrams, Micah L ^a   Sherrill, C David ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; ELECTRON ENERGY LEVELS; ERRORS; FREQUENCIES; MOLECULAR VIBRATIONS; MOLECULES; OPTIMIZATION; SPECTROSCOPIC ANALYSIS;

BOND LENGTHS; FULL CONFIGURATION INTERACTION BENCHMARK COMPUTATIONS; HARMONIC VIBRATIONAL FREQUENCIES; MOLECULAR PROPERTIES; POLARIZED DOUBLE ZETA BASIS SETS;

QUANTUM THEORY;

EID: 0037460278     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1532313     Document Type: Article

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