Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces

Hayes, Joseph orcid iconORCID: 0000-0002-7745-9616 and Greer, J.C. (2002) Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces. Computer Physics Communications, 147 (3). pp. 803-825. ISSN 00104655

[thumbnail of Publisher's post-print for classroom teaching and internal training purposes at UCLan] PDF (Publisher's post-print for classroom teaching and internal training purposes at UCLan) - Published Version
Restricted to Registered users only

170kB

Official URL: http://dx.doi.org/10.1016/S0010-4655(02)00456-3

Abstract

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.


Repository Staff Only: item control page