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Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives
of the stacked methyl adenine-methyl thymine complex at the CCSD(T)/aug-ccpVXZ (X = D,T, introduced recently, and the widely used Delta CCSD(T) correction defined as the difference between the CCSD
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations
As the aug-cc-pVTZ-J basis set is relatively small, CCSD(T)/aug-cc-pVTZ-J calculations allow in combination with affordable DFT/pcS-n complete basis set calculations the prediction of nuclear shieldings at the CCSD(T
CF - Fyzikální chemie a teoretická chemie
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Counterpoise corrected CCSD(T) gradient geometry optimization
The program performs counterpoise corrected CCSD(T) gradient geometry optimization, extending the features of ACES suite of programs......
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- R
Rok uplatnění
R - Software
Dimers of Rare Gas Atoms: CCSD(T), CCSDT and FCI Calculations on the (He) 2 Dimer, CCSD(T) and CCSDT Calculations on the (Ne) 2 Dimer, and CCSD(T) All-Electron and Pseudopotential Calculations
Annotation not available...
CF - Fyzikální chemie a teoretická chemie
- 1996 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Compelete basis set (CBS) CCSD(T) hybrid gradient geometry optimization
The program performs geometry optimization based on MP2 gradients extrapolated to the approximate complete basis set limit, augmented with the CCSD(T) hybrid gradient correction......
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- R
Rok uplatnění
R - Software
CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods
The CCSD(T) method is often called the "gold standard" of computational chemistry, because it is one of the most accurate methods applicable to reasonably large accuracy. While it is widely used as a benchmark, the accuracy of C...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Compelete basis set (CBS) CCSD(T) numerical vibrational frequency calculation
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....
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- R
Rok uplatnění
R - Software
Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study
Three- and four-body nonadditivities in the uracil tetramer (in DNA-like geometry) and the GC step (in crystal geometry) were investigated at various levels of the wave-function theory: HF, MP2, MP3, L-CCD, CCSD and the CCSD(T
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S2, NF, NS, and their ions
To assist the modeling of the SF6 + N2 arc plasma, a sophisticated CCSD(T)/cc-pVQZ ab initio approach was used to obtain equilibrium geometries of S2, NF, NS, SF, F2 and their singly charged cations and anions, and the CCSD...
JA - Elektronika a optoelektronika, elektrotechnika
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme (Article No. 114102)
Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme...
BG - Jaderná, atomová a molekulová fyzika, urychlovače
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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