First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

Journal of Chemical Physics

Volumn 132, Issue 4, 2010, Pages

  Send, Robert ^a   Furche, Filipp ^b  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL DERIVATIVE; ANALYTICAL GRADIENTS; AUXILIARY BASIS SETS; BASIS SETS; COMPLETE BASIS SET LIMIT; COMPUTATION TIME; COMPUTATIONAL COSTS; COULOMB ENERGY; DEGREES OF FREEDOM; DIATOMIC MOLECULES; EXCITED-STATE DECAY; FIRST-ORDER; FIRST-PRINCIPLES; FULL CONFIGURATION INTERACTION; FUNCTIONALS; GAUSSIAN BASIS SETS; HEAVY ATOMS; HYBRID DENSITY FUNCTIONAL; IDENTITY APPROXIMATION; MOLECULAR SYSTEMS; NON-ADIABATIC COUPLING; NON-RADIATIVE TRANSITIONS; NONADIABATIC COUPLING MATRIX ELEMENTS; NONADIABATIC MOLECULAR DYNAMICS; NONHYBRID FUNCTIONALS; ORDER OF MAGNITUDE; POTENTIAL ENERGY CURVES; SET CONVERGENCE; TIME DEPENDENT KOHN SHAMS; TIME-DEPENDENT; TIME-DEPENDENT HYBRID DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT RESPONSE;

ATOMS; CHEMICAL BONDS; COUPLINGS; EXCITED STATES; GENE EXPRESSION; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; POTENTIAL ENERGY;

DENSITY FUNCTIONAL THEORY;

EID: 75749152064     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3292571     Document Type: Article

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