Combining multilevel Hartree–Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions-Reference-Cited by-同舟云学术

Combining multilevel Hartree–Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions

Published:2021 Issue:7 Volume:23 Page:4413-4425
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Goletto Linda¹²³⁴^ORCID,Giovannini Tommaso¹²³⁴^ORCID,Folkestad Sarai D.¹²³⁴^ORCID,Koch Henrik⁵⁶⁷^ORCID

Affiliation:

1. Department of Chemistry

2. Norwegian University of Science and Technology (NTNU)

3. 7491 Trondheim

4. Norway

5. Scuola Normale Superiore

6. I-56126 Pisa

7. Italy

Abstract

We present the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable.

Funder

Norges Forskningsråd

H2020 Marie Skłodowska-Curie Actions

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP06359B

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