Software news and update MOLCAS 7: The next generation

Journal of Computational Chemistry

Volumn 31, Issue 1, 2010, Pages 224-247

  Aquilante, Francesco ^a   De Vico, Luca ^b   Ferré, Nicolas ^c   Ghigo, Giovanni ^d   Malmqvist, Per Åke ^e   Neogrády, Pavel ^f   Pedersen, Thomas Bondo ^e   Pitoňák, Michal ^f,g   Reiher, Markus ^h   Roos, Björn O ^e   Serrano Andrés, Luis ⁱ   Urban, Miroslav ^f   Veryazov, Valera ^e   Lindh, Roland ^e  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

^c AIX MARSEILLE UNIVERSITY   (France)

^d UNIVERSITY OF TURIN   (Italy)

^e CHEMICAL CENTER   (Sweden)

^f Physics and Informatics   (Slovakia)

^g INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^h ETH ZURICH   (Switzerland)

ⁱ UNIVERSITY OF VALENCIA   (Spain)

Author keywords

ANO RCC; Cholesky decomposition; Coupled cluster; Douglas Kroll Hess; ESPF; MOLCAS; Photo chemistry; RASPT2

Indexed keywords

ACTIVE SPACES; ARBITRARY ORDER; ATOMIC ORBITAL; AUXILIARY BASIS SETS; CHEMICAL PHENOMENAS; CHOLESKY DECOMPOSITION; CONSTRAINED GEOMETRY; COUPLED CLUSTERS; COUPLED-CLUSTER METHODS; DOUGLAS-KROLL; ELECTROSTATIC POTENTIALS; HYBRID METHOD; NATURAL ORBITALS; PERIODIC TABLE; PERTURBATION THEORY; PHOTO-CHEMISTRY; QUANTUM-CHEMICAL METHODS; REFERENCE FUNCTIONS; RELATIVISTIC CALCULATIONS; SELF-CONSISTENT FIELD; TWO-ELECTRON INTEGRALS; UNIQUE FEATURES;

CONCRETE DAMS; CONSTRAINED OPTIMIZATION; CURRENT VOLTAGE CHARACTERISTICS; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; DYNAMICS; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

PERTURBATION TECHNIQUES;

ALGORITHM; ARTICLE; COMPUTER PROGRAM; METHODOLOGY; PHOTOCHEMISTRY; QUANTUM THEORY;

ALGORITHMS; PHOTOCHEMISTRY; QUANTUM THEORY; SOFTWARE;

EID: 72449122456     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21318     Document Type: Article

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