Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition

被引：8

作者：

Nottoli, Tommaso ^{[1
]}

Burger, Sophia ^{[2
]}

Stopkowicz, Stella ^{[2
,3
]}

Gauss, Juergen ^{[2
]}

Lipparini, Filippo ^{[1
]}

机构：

[1] Univ Pisa, Dipartimento Chim & Chim Ind, Via G Moruzzi 13, I-56124 Pisa, Italy

[2] Johannes Gutenberg Univ Mainz, Dept Chem, Duesbergweg 10-14, Mainz, Germany

[3] Univ Saarland, Fachrichtung Chem, Campus B2-2, D-66123 Saarbrucken, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2022年 / 157卷 / 08期

关键词：

HARTREE-FOCK; BASIS-SETS; IMPLEMENTATION; DERIVATIVES; MAGNETIZABILITIES; GRADIENTS; EFFICIENT; INTEGRALS; SELECTION;

D O I：

10.1063/5.0101838

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：

We present an implementation of coupled-perturbed complete active space self-consistent field (CP-CASSCF) theory for the computation of nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals and Cholesky decomposed two-electron integrals. The CP-CASSCF equations are solved using a direct algorithm where the magnetic Hessian matrix-vector product is expressed in terms of one index transformed quantities. Numerical tests on systems with up to about 1300 basis functions provide information regarding both the computational efficiency and limitations of our implementation. Published under an exclusive license by AIP Publishing.

引用

页数：10

共 72 条

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