Compelete basis set (CBS) CCSD(T) numerical vibrational frequency calculation
Result 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.
Keywords
compelete basis set (CBS) hybrid gradientCCSD(T)numerical vibrational frequency calculation
The result's identifiers
Result code in IS VaVaI
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
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
—
Czech description
—
Classification
Type
R - Software
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
—
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
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.
Basic information
Result type
R - Software
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2012