Assessment of Approximations to the Embedding Potential in Frozen-Density Embedding Theory for the Calculation of Electric Field Gradients-Reference-Cited by-同舟云学术

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Assessment of Approximations to the Embedding Potential in Frozen-Density Embedding Theory for the Calculation of Electric Field Gradients

Published:2023-12-20 Issue:1 Volume:20 Page:348-356
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gimbal-Zofka Yann¹,González-Espinoza Cristina E.¹^ORCID,Rumble Christopher A.²^ORCID,Wesolowski Tomasz A.¹^ORCID

Affiliation:

1. Départment de Chimie Physique, Université de Genève, 30, quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland

2. Department of Chemistry, Altoona College, The Pennsylvania State University, 3000 Ivyside Park, Altoona, 16601 Pennsylvania, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00773

Reference50 articles.

1. Non-linear hydrogen bonds and rotational spectroscopy: measurement and rationalisation of the deviation from linearity

2. First-order one-electron properties in the integral-direct coupled cluster singles and doubles model

3. Full configuration interaction benchmark calculations of first-order one-electron properties of BH and HF

4. Calculation of electric field gradients in Cd(ii) model complexes of the CueR protein metal site

5. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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