Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00488456" target="_blank" >RIV/61388955:_____/18:00488456 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11310/18:10388082

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.jctc.7b01184" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.7b01184</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.7b01184" target="_blank" >10.1021/acs.jctc.7b01184</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method

Popis výsledku v původním jazyce

This article reports development of a local variant of Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). The current implementation is restricted to connected single and double excitations and model space with up to biexcited references. The performance of the DLPNO-MkCCSD was tested on calculations of tetramethyleneethane. The results show that above 99.9% of the correlation energy was recovered, with respect to the conventional MkCC method. To demonstrate the applicability of the method to large systems, singlet triplet gaps of triangulene and bis(1-(2,6-dlisopropylphenyl)-3,3,5,5-tetramethylpyrrolidine-2-ylidene)beryllium complex were studied. For the last system (105 atoms), we were able to perform a calculation in cc-pVTZ with 2158 basis functions on a single CPU in less than 9 days.

Název v anglickém jazyce

Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method

Popis výsledku anglicky

This article reports development of a local variant of Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). The current implementation is restricted to connected single and double excitations and model space with up to biexcited references. The performance of the DLPNO-MkCCSD was tested on calculations of tetramethyleneethane. The results show that above 99.9% of the correlation energy was recovered, with respect to the conventional MkCC method. To demonstrate the applicability of the method to large systems, singlet triplet gaps of triangulene and bis(1-(2,6-dlisopropylphenyl)-3,3,5,5-tetramethylpyrrolidine-2-ylidene)beryllium complex were studied. For the last system (105 atoms), we were able to perform a calculation in cc-pVTZ with 2158 basis functions on a single CPU in less than 9 days.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GJ15-00058Y" target="_blank" >GJ15-00058Y: Lokální multireferenční metody vázaných klastrů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

—

Svazek periodika

14

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

1370-1382

Kód UT WoS článku

000427661400021

EID výsledku v databázi Scopus

2-s2.0-85043997319