optimization
- version from 2.8.2010: zip
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Presented piece of MATLAB code optimizes equilibrium molecular
geometries. It is based on Berny algorithm described on gaussian.com.
It generates internal coordinates as described in
Peng '04. It employs weighing coordinates as described in
Swart '05. Initial Hessian is approximated by simple model from
the same article. It is capable of freezing internal coordinates.
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Its performance is similar to Gaussian's in most cases and it runs
markedly better in case of weak inter-molecular interactions
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keywords: Berny algorithm, Gaussian, geometry optimization, minimization,
energy hypersurface
©2010 Jan Hermann