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Application of localized molecular orbitals to the solution of semiempirical self‐consistent field equations
Author(s) -
Stewart James J. P.
Publication year - 1996
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/(sici)1097-461x(1996)58:2<133::aid-qua2>3.0.co;2-z
Subject(s) - atomic orbital , molecular orbital , matrix (chemical analysis) , field (mathematics) , statistical physics , physics , computational chemistry , molecule , chemistry , quantum mechanics , mathematics , electron , pure mathematics , chromatography
When conventional matrix algebra is used to solve the semiempirical self‐consistent field equations for large systems, the time required rises as the third power of the size of the system. A consequence of this is that self‐consistent calculations of large systems such as enzymes are impractical. By using localized molecular orbitals instead of matrix methods, the time required for these systems can be made almost proportional to the size of the system. In partial geometry optimizations, the time required depends only upon the size of the fragment being optimized and is almost independent of the size of the whole system. © 1996 John Wiley & Sons, Inc.