Analytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections

Abstract

Analytic expressions are derived for the evaluation of derivatives of the total molecular energy with respect to external parameters ~nuclear coordinates, external electric fields, etc.! within the relativistic regular approximation. The presented formalism employs the spectral resolution of the identity avoiding, however, the explicit use of an auxiliary… (More)

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Cite this paper

@inproceedings{Filatov2003AnalyticED, title={Analytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections}, author={Michael Filatov and Dieter Cremer}, year={2003} }