Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory

Journal of Chemical Physics

Volumn 138, Issue 18, 2013, Pages

  Bozkaya, Uǧur ^a,b   Sherrill, C David ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b ATATÜRK UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

BETTER PERFORMANCE; ENERGY GRADIENTS; HARMONIC VIBRATIONAL FREQUENCIES; HYDROGEN-TRANSFER REACTIONS; MEAN ABSOLUTE ERROR; PERTURBATION THEORY; SYMMETRY-BREAKING; SYMMETRY-BREAKING INSTABILITY;

FREE RADICALS; HYDROGEN; MOLECULES;

OPTIMIZATION;

EID: 84877974165     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4803662     Document Type: Article

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