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

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 th...

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Bibliographic Details
Published in:Theoretical chemistry accounts 2016-10, Vol.135 (10), p.1-13, Article 237
Main Author: Dyall, Kenneth G.
Format: Article
Language:English
Subjects:
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Linear transformations
Organic Chemistry
Physical Chemistry
Regular Article
Theoretical and Computational Chemistry
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Summary: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.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-016-1987-5