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Quantum-Mechanical Energy Calculations in Chemistry.
Truncation of the one-electron basis set is, in general, the main source for infinite basis sets are needed. We use an efficient extrapolation to zero in linear of basis-set functions; this is equ...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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-state absorption spectra. Convergence is compared against the basis sets cc-pVnZ consistently yields results of n + 1 quality and better. ...
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
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
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 smaller ba...
Physical chemistry
- 2017 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
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
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
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