Basis set limit MP2 energies for extended molecules via a reduced-cost explicitly correlated approach

被引：1

作者：

Horvath, Reka A. ^{[1
,2
,3
]}

Kallay, Mihaly ^{[1
,2
,3
,4
,5
,6
]}

机构：

[1] Budapest Univ Technol & Econ, Fac Chem Technol & Biotechnol, Dept Phys Chem & Mat Sci, Budapest, Hungary

[2] ELKH BME Quantum Chem Res Grp, Budapest, Hungary

[3] MTA BME Lendulet Quantum Chem Res Grp, Budapest, Hungary

[4] Budapest Univ Technol & Econ, Fac Chem Technol & Biotechnol, Dept Phys Chem & Mat Sci, Muegyetem Rkp 3, H-1111 Budapest, Hungary

[5] ELKH BME Quantum Chem Res Grp, Muegyetem Rkp 3, H-1111 Budapest, Hungary

[6] MTA BME Lendulet Quantum Chem Res Grp, Muegyetem Rkp 3, H-1111 Budapest, Hungary

来源：

MOLECULAR PHYSICS | 2024年 / 122卷 / 15-16期

关键词：

Explicitly correlated methods; MP2-F12; cost reduction; natural orbitals; AUXILIARY BASIS-SETS; NATURAL ORBITALS; PERTURBATION-THEORY; PNO-CI; APPROXIMATION; INTEGRALS; CONVERGENCE; RESOLUTION; IDENTITY; SYSTEMS;

D O I：

10.1080/00268976.2024.2304103

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 reduced-cost explicitly correlated second-order Moller-Plesset (MP2-F12) approach is presented. Based on our recent reduced-cost explicitly correlated coupled-cluster method [J. Chem. Theory Comput., 19, 174 (2023)], the frozen natural orbital, the natural auxiliary basis, and the natural auxiliary function approximations are utilised to decrease the size of the molecular orbital basis and the auxiliary basis sets required for the density fitting and for the expansion of the explicitly correlated geminals. The necessary modifications of the above approximations for MP2-F12 are discussed. The performance of the new method is tested for atomisation and reaction energies. Our results demonstrate that speedups of 1.5-4 can be achieved in the calculation of MP2-F12 correlation energies with a moderate loss of accuracy.

引用

页数：12

共 40 条

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