Interpolated potential energy surfaces: How accurate do the second derivatives have to be?

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Title

Interpolated potential energy surfaces: How accurate do the second derivatives have to be?

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

A global potential energy surface for the water dimer is constructed using the modified Shepard interpolation scheme of Collins et al. According to this interpolation scheme, the energy at an arbitrary geometry is expressed as a weighted sum of Taylor series expansions from neighboring data points, where the energy and derivative data required are obtained from ab initio calculations. For some ab initio methods, errors are introduced into the second derivative matrix, either by numerical diff...

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Format

Research paper

Research format

Journal article

Date created

2005

Creator

Jordan MJT / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105287

Related subjects

Physical Sciences / Chemical Sciences / Engineering / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Theoretical quantum chemistry / Physical chemistry / Reaction kinetics and dynamics

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