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Compelete basis set (CBS) MP2 gradient geometry optimization
The program performs geometry optimization based on MP2 gradients extrapolated to the approximate complete basis set limit......
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- R
Rok uplatnění
R - Software
Anharmonic vibrational frequency calculations for solvated molecules in the B3LYP Kohn?Sham basis set limit
The solvent dependence of harmonic and anharmonic vibrational wavenumbers of water, formaldehyde and formamide was studied using the B3LYP method.
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
on the density functional theory (DFT-SAPT) converges rather slowly with basis set size. Accurate results for large complexes, where only calculations in small basis sets are practical, can be obtained by extrapol...
CF - Fyzikální chemie a teoretická chemie
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Compelete basis set (CBS) MP2 numerical vibrational frequency calculation
The program performs numerical vibrational frequency calculation based on MP2 gradients extrapolated to the approximate complete basis set limit....
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- R
Rok uplatnění
R - Software
True Stabilization Energies for the Optimal Planar Hydrogen-Bonded and Stacked Structures of GuanineĎCytosine, AdenineĎThymine and Their 9- and 1-Methyl Derivatives: Complete Basis Set Calculations
of the completebasis set limit of MP2 energies and a (.DELTA.ECCSD(T) - .DELTA.EMP2) correction term evaluated with the cc-pVDZ(0.25, 0.15) basis set. The complete basis set limit
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Compelete basis set (CBS) MP3 hybrid gradient geometry optimization
The program performs geometry optimization based on MP2 gradients extrapolated to the approximate complete basis set limit, augmented with the MP3 hybrid gradient correction......
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- R
Rok uplatnění
R - Software
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
Compelete basis set (CBS) MP3 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 MP3 hybrid gradient correction....
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- R
Rok uplatnění
R - Software
Compelete basis set (CBS) scaled MP3 (MP2.5) hybrid gradient geometry optimization
The program performs geometry optimization based on MP2 gradients extrapolated to the approximate complete basis set limit, augmented with the scaled MP3 (MP2.5) hybrid gradient correction......
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- R
Rok uplatnění
R - Software
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
MP2 and CCSD(T) complete basis set (CBS) limit interaction energies and geometries for more than 100 DNA base pairs, amino acid pairs and model complexes are for the first time presented together....
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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