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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
Quantum-Mechanical Energy Calculations in Chemistry.
Truncation of the one-electron basis set is, in general, the main source of error in nonempirical quantum-chemical energy calculations. Total energy estimates for infinite basis sets are needed. We use an ...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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
Cubic-Grid Gaussian Basis Sets for Electron Scattering Calculations. III. Effect of Basis-Set Translation and Size on the Calculated Cross Section.
Annotation not available...
CF - Fyzikální chemie a teoretická chemie
- 1995 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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
Accurate DFT-D3 Calculations in a Small Basis Set
Calculations of interaction energies of non covalent interactions in small basis sets are affected by the basis set superposition error and dispersion basis sets. Nevertheless, some small...
Physical chemistry
- 2017 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
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
Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes
of the complexity of these calculations, the size of the basis set becomes a criticalfactor and larger systems can be calculated only in small basis sets. To obtain the most are added to a baseli...
CF - Fyzikální chemie a teoretická chemie
- 2014 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states
Excellent convergence properties for the (aug-)cc-pVnZ-F12 basis set family, purpose-made for explicitly correlated calculations, are demonstrated-state absorption spectra. Convergence is compared against the basis...
Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
- 2020 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
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
CF - Fyzikální chemie a teoretická chemie
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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