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A floating spherical gaussian orbital model of molecular structure V. computer programs
Author(s) -
Frost Arthur A.,
Rouse Robert A.,
Vescelius Lee
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560020707
Subject(s) - fortran , gaussian , symmetry (geometry) , computer program , molecular orbital , set (abstract data type) , variation (astronomy) , physics , orbital elements , atomic orbital , computer science , statistical physics , computational physics , mathematics , geometry , nuclear physics , quantum mechanics , molecule , programming language , astrophysics , electron
The computer program which has been developed for the fsgo model is described. The total energy is calculated and minimized with respect to variation of a set of parameters which may include all nuclear and orbital positions and orbital radii. Simplifications due to symmetry are included. The required integrals are summarized and FORTRAN listings of the programs are given.