An efficient recursive algorithm to compute wave function optimization gradients for the graphically contracted function method

International Journal of Quantum Chemistry

Volumn 110, Issue 15, 2010, Pages 2938-2948

  Shepard, Ron ^a   Gidofalvi, Gergely ^a   Hovland, Paul D ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

Electronic structure method; Gradient; Graphical unitary group approach; Graphically contracted function; Optimization

Indexed keywords

CONFIGURATION STATE FUNCTIONS; CONTRACTED FUNCTIONS; EXPECTATION VALUES; FACTOR OPTIMIZATION; FUNCTION OPTIMIZATION; GRADIENT; GRAPHICAL UNITARY GROUP APPROACH; HAMILTONIAN MATRIX; MOLECULE SIZES; NON-LINEAR PARAMETERS; NUMBER OF ELECTRONS; ORBITAL BASIS; ORDERS OF MAGNITUDE; RECURSIVE ALGORITHMS; SCALE FACTOR; SCALING BEHAVIOR;

ALGORITHMS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HAMILTONIANS; MOLECULAR ORBITALS; PARAMETER ESTIMATION; STRUCTURAL OPTIMIZATION; WAVE FUNCTIONS;

RECURSIVE FUNCTIONS;

EID: 77958109979     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22867     Document Type: Conference Paper

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