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Ab initio fragment orbital‐based theory
Author(s) -
Das G. P.,
Yeates A. T.,
Dudis D. S.
Publication year - 2003
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.10493
Subject(s) - ab initio , fragment molecular orbital , fragment (logic) , atomic orbital , molecule , molecular orbital , computational chemistry , reduction (mathematics) , chemistry , basis set , molecular orbital theory , quantum , molecular physics , physics , quantum mechanics , density functional theory , computer science , mathematics , algorithm , geometry , electron
A new formulation of ab initio theory is presented that treats a large molecule in terms of wave functions of its constituent molecular subunits (to be called fragments). The method aims to achieve near conventional ab initio accuracy but using a truncated set of fragment orbitals with a consequent drastic reduction of computing time and storage requirement. Illustrative calculations are presented for the molecule amino‐nitro‐stilbene. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003