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Semi-segmented contraction of generally contracted basis sets by property minimization

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Abstract

A method is presented for reducing the number of primitives in a generally contracted basis set, to improve the efficiency of integral evaluation in a program that is designed for segmented contractions. The method involves a linear transformation of the generally contracted functions to minimize the value of a property that is evaluated over a subset of the primitives in the general contraction. The transformed orbital is truncated by removing the subset of primitives, and a cutoff on the property is used to determine the size of the subset. For the example of Pb in a double-zeta basis contracted for ZORA calculations, a reduction in the number of primitives of a factor of 2 in the s and p spaces and 1.3 in the d space was obtained with an error of 10 microhartrees in the total energy. The method is also compared with the P-orthogonalization method of Jensen.

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Notes

  1. This number must be multiplied by \(2\ell +1\) to obtain the number of spherical primitives or by \((\ell +1)(\ell +2)/2\) to obtain the number of Cartesian primitives used in a molecular calculation: Here only the radial functions are considered.

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  1. Dirac Solutions, 10527 NW Lost Park Drive, Portland, OR, 97229, USA

    Kenneth G. Dyall

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  1. Kenneth G. Dyall
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Correspondence to Kenneth G. Dyall.

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Dyall, K.G. Semi-segmented contraction of generally contracted basis sets by property minimization. Theor Chem Acc 135, 237 (2016). https://doi.org/10.1007/s00214-016-1987-5

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