Efficient symmetry treatment for the nonrelativistic and relativistic molecular Kohn-Sham problem. The symmetry module of the program ParaGauss

Computer Physics Communications

Volumn 160, Issue 2, 2004, Pages 91-119

  Matveev, Alexei V ^a   Mayer, Markus ^a,b   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b EPCOS AG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CORRELATION METHODS; DATA REDUCTION; DEGREES OF FREEDOM (MECHANICS); EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; MATRIX ALGEBRA; PROBABILITY DENSITY FUNCTION;

QUANTUM CHEMISTRY; SPIN ORBIT; SYMMETRY TREATMENT;

MOLECULAR DYNAMICS;

EID: 2942574806     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2004.02.013     Document Type: Article

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