Appointing silver and bronze standards for noncovalent interactions: A comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches

Journal of Chemical Physics

Volumn 141, Issue 23, 2014, Pages

  Burns, Lori A ^a   Marshall, Michael S ^a   Sherrill, C David ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; BRONZE; CHEMICAL BONDS; GOLD; GOLD COMPOUNDS; HYDROGEN BONDS; IONS; NUMERICAL METHODS; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY;

COUPLED-CLUSTER SINGLES AND DOUBLES; DIFFUSE FUNCTIONS; DISSOCIATION CURVES; INTERACTION ENERGIES; NON-COVALENT INTERACTION; QUANTUM-CHEMICAL TECHNIQUES; SECOND ORDER PERTURBATION THEORY; SYMMETRY ADAPTED PERTURBATION THEORY;

DENSITY FUNCTIONAL THEORY;

HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; INDINAVIR; ORGANIC COMPOUND;

CHEMISTRY; CONFORMATION; ENZYMOLOGY; HUMAN IMMUNODEFICIENCY VIRUS 2; HYDROGEN BOND; METABOLISM; MOLECULAR DOCKING; QUANTUM THEORY; STANDARD; STATIC ELECTRICITY; THERMODYNAMICS;

HIV PROTEASE; HIV-2; HYDROGEN BONDING; INDINAVIR; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; ORGANIC CHEMICALS; QUANTUM THEORY; REFERENCE STANDARDS; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 84919667886     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4903765     Document Type: Article

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