Filters
Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation
Correlated ab initio wave function calculations have been performed, using nonrelativistic frozen core MP2 complete basis set extrapolation model chemistry. The calculations have been made for three test sets of ga...
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 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
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
Construction of complete and independent systems of rotation moment invariants.
General method for constructing independent and complete set of rotation invariants of arbitrary orders by means of complex moments is described. It is shown that for any set of invariants there exists relatively small ...
JD - Využití počítačů, robotika a její aplikace
- 2003 •
- D
Rok uplatnění
D - Stať ve sborníku
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
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 important to in...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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) 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
- 1 - 10 out of 135 288