Automatic procedure for generating symmetry adapted wavefunctions

Johansson, M; Veryazov, V

Johansson, M (reprint author), Lund Univ, Div Theoret Chem, Naturvetarvagen 14,POB 124, S-22100 Lund, Sweden.

JOURNAL OF CHEMINFORMATICS, 2017; 9 ( ):

Abstract

Automatic detection of point groups as well as symmetrisation of molecular geometry and wavefunctions are useful tools in computational quantum chemis......

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