论文信息 - On the evaluation of derivatives of Gaussian integrals

On the evaluation of derivatives of Gaussian integrals

SummaryWe show that by a suitable change of variables, the derivatives of molecular integrals over Gaussian-type functions required for analytic energy derivatives can be evaluated with significantly less computational effort than current formulations. The reduction in effort increases with the order of differentiation.

Trygve Helgaker | Peter R. Taylor

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