Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method

Journal of Chemical Physics

Volumn 129, Issue 12, 2008, Pages

  Papas, Brian N ^a   Schuurman, Michael S ^a   Yarkony, David R ^a  

^a JOHNS HOPKINS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL FLUID DYNAMICS; DIFFERENCE EQUATIONS; ELECTRONIC STATES; EQUATIONS OF STATE; GRADIENT METHODS; LEAST SQUARES APPROXIMATIONS; POLYNOMIAL APPROXIMATION; POLYNOMIALS; SULFUR COMPOUNDS; WAVE EQUATIONS; WAVE FUNCTIONS;

1-PROPYNYL; AB-INITIO; ARBITRARY ORDERS; ARBITRARY POINTS; CONSISTENT PROCEDURE; COORDINATE SPACES; COUPLED ELECTRONIC STATES; ENERGY GRADIENTS; EXTENDED RANGE; HAMILTONIAN; HERMITICITY; LEAST-SQUARES; LEAST-SQUARES FITS; LINEAR TERMS; MATRIX ELEMENTS; MULTI-REFERENCE CONFIGURATION-INTERACTION; NORMAL EQUATIONS; NORMAL FORM; OVER-COMPLETE; POINT-GROUP SYMMETRY; POLYNOMIAL COEFFICIENTS; UNKNOWN COEFFICIENTS;

HAMILTONIANS;

EID: 52949111820     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2978389     Document Type: Article

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