ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Test calculations of the newly developed “Integrated Molecular Orbital + Molecular Mechanics” (IMOMM) method were performed for the optimized equilibrium and transition structures and energies of ethane and n-butane. In this method, the total energy of a large molecular system is expressed as a sum of the MO energy of the small “model” system and a modified MM energy of the “real” system, and full geometry optimization is carried out using the gradient of this total energy. Various schemes of partition of the system into the MO part and the MM part, including some not intended in the original design of the method, were examined and compared with the pure ab initio MO and the pure MM results. In most reasonable partition schemes, the IMOMM method can reproduce the pure ab initio and the pure MM geometries and energies quite well. © 1996 John Wiley & Sons, Inc.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
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