NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals.
J Chem Phys
; 155(7): 074105, 2021 Aug 21.
Article
en En
| MEDLINE
| ID: mdl-34418917
ABSTRACT
We report on a formulation and implementation of a scheme to compute nuclear magnetic resonance (NMR) shieldings at second-order Møller-Plesset (MP2) perturbation theory using gauge-including atomic orbitals (GIAOs) to ensure gauge-origin independence and Cholesky decomposition (CD) to handle unperturbed and perturbed two-electron integrals. We investigate the accuracy of the CD for the derivatives of the two-electron integrals with respect to an external magnetic field and for the computed NMR shieldings, before we illustrate the applicability of our CD-based GIAO-MP2 scheme in calculations involving up to about 100 atoms and more than 1000 basis functions.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2021
Tipo del documento:
Article
País de afiliación:
Alemania