Compelete basis set (CBS) CCSD(T) numerical vibrational frequency calculation

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F86652036%3A_____%2F12%3A00391154" target="_blank" >RIV/86652036:_____/12:00391154 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Compelete basis set (CBS) CCSD(T) numerical vibrational frequency calculation

Original language description

The program performs numerical vibrational frequency calculation based on MP2 gradients extrapolated to the approximate complete basis set limit, augmented with the CCSD(T) hybrid gradient correction.

Czech name

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Czech description

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Type

R - Software

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2012

Confidentiality

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

Internal product ID

numforce_ccsd(t)_cbs

Technical parameters

BASH skript

Economical parameters

nekomerční

Owner IČO

86652036

Owner name

Biotechnologický ústav AV ČR, v. v. i.