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MOSES, a FORTRAN IV system for polyatomic molecules
Author(s) -
Sachs Lester M.,
Geller Murrary
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.560010649
Subject(s) - fortran , polyatomic ion , computation , gaussian , wave function , basis (linear algebra) , computer science , molecule , computer program , computational science , computational chemistry , algorithm , physics , chemistry , programming language , atomic physics , mathematics , quantum mechanics , geometry
A brief account is given of a FORTRAN IV computer program system for the computation of LCAO‐MO‐SCF wave functions for polyatomic molecules utilizing Gaussian basis functions. The program emphasizes both speed and accuracy and is designed to be very flexible and easily modified. A description is given of the methods employed to obtain the speed and accuracy attained. Further development work on the system is discussed.