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Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces. (English) Zbl 1174.81301

Summary: The program PAROPT has been written to extract forcefield parameters from ab initio calculations of potential energy surfaces (PES) and ab initio analytical forces. The ability to use either energies or forces, or a combination of the two to determine forcefield parameters is a novel feature of the program. Simulated annealing is used within the program to minimise the difference between a set of forces and energies calculated using ab initio techniques and the same quantities calculated using an empirical forcefield. Details of the program and methods used to extract forcefield parametrizations are presented.

MSC:

81-08 Computational methods for problems pertaining to quantum theory

Software:

PAROPT
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References:

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This reference list is based on information provided by the publisher or from digital mathematics libraries. Its items are heuristically matched to zbMATH identifiers and may contain data conversion errors. It attempts to reflect the references listed in the original paper as accurately as possible without claiming the completeness or perfect precision of the matching.