Software News and Update MOLCAS 7: The Next Generation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00353862" target="_blank" >RIV/61388963:_____/10:00353862 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Software News and Update MOLCAS 7: The Next Generation

Popis výsledku v původním jazyce

Some of the new features of the MOLCAS package version 7 are presented inthis report. In particular, the Cholesky decomposition applied to some quantum chemical methods is described. The article describes how the method is implemented for most known wavefunctions models, from the self-consistent field theory up to coupled-cluster methods. The report further elaborates on the implementation of a restricted-active space self-consistent field method in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis and Douglas-Kroll-Hess transformation for relativistic calculations are described and associated unique properties are demonstrated. The ElectroStatic Potential Fitted scheme, a version of a QM/MM hybrid method is implemented and discussed. Finally, the report discusses the use of the MOLCAS for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in association with such studies.

Název v anglickém jazyce

Software News and Update MOLCAS 7: The Next Generation

Popis výsledku anglicky

Some of the new features of the MOLCAS package version 7 are presented inthis report. In particular, the Cholesky decomposition applied to some quantum chemical methods is described. The article describes how the method is implemented for most known wavefunctions models, from the self-consistent field theory up to coupled-cluster methods. The report further elaborates on the implementation of a restricted-active space self-consistent field method in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis and Douglas-Kroll-Hess transformation for relativistic calculations are described and associated unique properties are demonstrated. The ElectroStatic Potential Fitted scheme, a version of a QM/MM hybrid method is implemented and discussed. Finally, the report discusses the use of the MOLCAS for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in association with such studies.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LC512" target="_blank" >LC512: Centrum biomolekul a komplexních molekulových systémů</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

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Svazek periodika

31

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

24

Strana od-do

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Kód UT WoS článku

000273186800021

EID výsledku v databázi Scopus

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