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An efficient procedure for calculations of interaction energy in large molecular systems

✍ Scribed by Szczepan Roszak

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
309 KB
Volume
201
Category
Article
ISSN
0009-2614

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✦ Synopsis

The recently proposed ab initio method for calculations on molecular systems with the approximation of the inactive part of a molecule by a frozen molecular fragment is applied to the case of ethanol-water interactions. The results from the Hartree-Fock and second-order Msller-Plesset methods are presented. The reproduction of interaction energies and atomic charges is excellent in regard to results from extended basis set calculations. Different choices of fragments to be frozen have been examined.

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