Parameterization of NDDO wavefunctions using genetic algorithms. An evolutionary approach to parameterizing potential energy surfaces and direct dynamics calculations for organic reactions

Ivan Rossi, Donald G. Truhlar

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Abstract

We used a genetic algorithm to fit a set of energy differences obtained by neglect-of-diatomic-differential-overlap (NDDO) molecular orbital theory to reference ab initio data, yielding a set of specific reaction parameters (SRP) for the reaction Cl + CH4. Only a small number ab initio points along a distinguished-coordinate path were used as input, but the surface is well fit both on and off the reaction path over a range of energies three times wider than the input range. The resulting NDDO-SRP potential energy surface is almost four orders of magnitude less expensive to evaluate than the reference ab initio surface and is well suited for direct dynamics calculations.

Original languageEnglish (US)
Pages (from-to)231-236
Number of pages6
JournalChemical Physics Letters
Volume233
Issue number3
DOIs
StatePublished - Feb 10 1995

Bibliographical note

Funding Information:
This work is supportedin part by the US Department of Energy, Office of Basic Energy Sciences (variational transition state theory) and by NASA (high-energyc hemicald ynamics).

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