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

被引：13

作者：

Dyall, Kenneth G. ^{[1
]}

机构：

[1] Dirac Solut, 10527 NW Lost Pk Dr, Portland, OR 97229 USA

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2016年 / 135卷 / 10期

关键词：

Gaussian basis sets; General contraction; Segmented contraction; GAUSSIAN-BASIS SETS; ZETA BASIS-SETS; MOLECULAR-ORBITAL METHODS; CONSISTENT BASIS-SETS; ANO BASIS-SETS; RELATIVISTIC DOUBLE-ZETA; VALENCE BASIS-SETS; ATOMIC NATURAL ORBITALS; TRANSITION-METAL ATOMS; EXTENDED BASIS-SETS;

D O I：

10.1007/s00214-016-1987-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：13

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