Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method-Reference-Cited by-同舟云学术

Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

Published:2019 Issue:9 Volume:21 Page:5022-5038
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lang Jakub¹²³⁴⁵^ORCID,Brabec Jiří¹²³,Saitow Masaaki⁶⁷,Pittner Jiří¹²³,Neese Frank⁶⁷,Demel Ondřej¹²³

Affiliation:

1. J. Heyrovský Institute of Physical Chemistry, v.v.i., Academy of Sciences of the Czech Republic

2. 18223 Prague 8

3. Czech Republic

4. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University of Prague

5. 12840 Prague 2

6. Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr

7. Germany

Abstract

In this article we report an implementation of the perturbative triples correction to Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC).

Funder

Deutscher Akademischer Austauschdienst

Grantová Agentura České Republiky

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP03577F

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