Ab initio fragment orbital-based theory (This article is a US Government work and, as such, is in the public domain in the United States of America.).

Autor:	Das, G. P., Yeates, A. T., Dudis, D. S.
Zdroj:	International Journal of Quantum Chemistry; 2003, Vol. 92 Issue 1, p22-28, 7p
Abstrakt:	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 [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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