Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method

Journal of Chemical Physics

Volumn 121, Issue 11, 2004, Pages 5163-5170

  Witek, Henryk A ^a   Irle, Stephan ^a   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HARMONIC VIBRATIONAL FREQUENCIES; NUMERICAL FREQUENCIES; ORBITAL ENERGIES; PERTURBATION THEORY;

ALGORITHMS; DIFFERENTIATION (CALCULUS); EIGENVALUES AND EIGENFUNCTIONS; HAMILTONIANS; MATHEMATICAL MODELS; MATRIX ALGEBRA; MOLECULAR STRUCTURE; NANOSTRUCTURED MATERIALS; NATURAL FREQUENCIES; PROBABILITY DENSITY FUNCTION;

QUANTUM THEORY;

EID: 4944219728     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1775786     Document Type: Article

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