Software news and update PSI3: An open-source Ab Initio electronic structure package

Journal of Computational Chemistry

Volumn 28, Issue 9, 2007, Pages 1610-1616

  Crawford, T Daniel ^a   Sherrill, C David ^b   Valeev, Edward F ^a   Fermann, Justin T ^c   King, Rollin A ^d   Leininger, Matthew L ^e   Brown, Shawn T ^f   Janssen, Curtis L ^e   Seidl, Edward T ^g   Kenny, Joseph P ^e   Allen, Wesley D ^h  

^a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^c UNIVERSITY OF MASSACHUSETTS   (United States)

^d BETHEL UNIVERSITY   (United States)

^e SANDIA NATIONAL LABORATORIES   (United States)

^f PITTSBURGH SUPERCOMPUTING CENTER   (United States)

^g LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^h UNIVERSITY OF GEORGIA   (United States)

Author keywords

Computational chemistry; Coupled cluster theory; Electronic structure; Multireference configuration interaction; Quantum chemistry

Indexed keywords

COMPUTATIONAL CHEMISTRY; COUPLED CLUSTER THEORY; MULTIREFERENCE CONFIGURATION INTERACTION;

ANGULAR MOMENTUM; ELECTRONIC STRUCTURE; GAUSSIAN DISTRIBUTION; INTERFACES (COMPUTER); MOLECULAR ORBITALS; WAVE FUNCTIONS;

COMPUTER PROGRAMMING;

EID: 34248403050     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20573     Document Type: Article

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