BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations

被引：382

作者：

Oliveira, Daniel Vilela ^{[1
]}

Laun, Joachim ^{[1
]}

Peintinger, Michael F. ^{[1
]}

Bredow, Thomas ^{[1
]}

机构：

[1] Univ Bonn, Mulliken Ctr Theoret Chem, Inst Phys & Theoret Chem, Beringstr 4, D-53115 Bonn, Germany

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2019年 / 40卷 / 27期

关键词：

CRYSTAL; basis sets; pob-DZVP-rev2; pob-TZVP-rev2; solid-state; POWDER NEUTRON-DIFFRACTION; CRYSTAL-STRUCTURE; THERMAL VIBRATIONS; ELECTRON-DENSITY; ALPHA-QUARTZ; X-RAY; REFINEMENT; TRANSITION; STABILITY; EXPANSION;

D O I：

10.1002/jcc.26013

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Revised versions of our published pob-TZVP [Peintinger, M. F.; Oliveira, D. V. and Bredow, T., J. Comput. Chem., 2013, 34 (6), 451-459.] and unpublished pob-DZVP basis sets, denoted as pob-TZVP-rev2 and pob-DZVP-rev2, have been derived for the elements H-Br. It was observed that the pob basis sets suffer from the basis set superposition error (BSSE). In order to reduce this effect, we took into account the counterpoise energy of hydride dimers as an additional parameter in the basis set optimization. The overall performance, portability, and SCF stability of the resulting rev2 basis sets are significantly improved compared to the original pob basis sets. (c) 2019 Wiley Periodicals, Inc.

引用

页码：2364 / 2376

页数：13

共 71 条

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