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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
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 <...
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) 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
Hydrogen-bonded nucleic acid base pairs containing unusual base tautomers: complete basis set calculations at the MP2 and CCSD(T) levels
The total interaction energies of altogether 15 hydrogen-bonded nucleic acid base pairs containing unusual base tautomers were calculated.
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Compelete basis set (CBS) scaled MP3 (MP2.5) 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 scaled MP3 (MP2.5) hybrid gradient correction....
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- R
Rok uplatnění
R - Software
Towards True DNA Base Stacking Energies: MP2, CCSD(T) and Complete Basis Set Calculations.
Stacking energies in low-energy geometries of pyrimidine, uracil, cytosine, and guanine homodimers were determined by the MP2 and CCSD(T) calculations utilizing a wide range of split-valence, correlation-consistent, and bond-functions ba...
CF - Fyzikální chemie a teoretická chemie
- 2002 •
- 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 nuc...
CF - Fyzikální chemie a teoretická chemie
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations
set and corresponding complete basis set results, estimated from calculations with the family of polarization-consistent pcS-n basis sets is reported. This dependence, MP2/pcS-2 and DFT/...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Estimates of Quantum Chemical Molecular Characteristics for Complete Basis Sets
. In this paperextrapolations to a complete basis set (CBS) have been carried out by means of the simplest molecular characteristics resulting from a calculation with a basis set having ni one of ...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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