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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...
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
Defense of set-off
This paper is an attempt to set-off issue of structure on the basis of discriminatory criteria consistently advocated to offer practical solutions to some problems....
AG - Právní vědy
- 2012 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
A posteriori Brillouin-Wigner correction of limited multireference configuration interaction: analysis for an (H-2)(4) cluster model
within the same basis set of Gaussian-type functions. The basis set dependence of the problem is explored by performing calculations in two small Gaussian basis sets: one of minimum basis
BE - Teoretická fyzika
- 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
specifically for the DFT-SAPT calculations in correlation-consistent basis sets on the density functional theory (DFT-SAPT) converges rather slowly with basis set size. Accurate results for large complexe...
CF - Fyzikální chemie a teoretická chemie
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules
-consistent basis sets and used for the CBS limit estimations within the Kohn-Sham limit. These CBS results were compared with calculations using the aug-cc-pVTZ-J basis set-spin coupling constants (SSCCs)...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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)
Rates of Minimization of Error Functionals over Boolean Variable-Basis Functions
as minimization of error functionals over admissible sets computable by variable-basis functions (i.e., linear combinations of n-tuples of functions from a given basis) is investigated. Estimates of rates of decrease of in...
BA - Obecná matematika
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Polar Flattening and the Strength of Halogen Bonding
The effect of polar flattening on the stability of 32 halogen-bonded complexes was investigated by utilizing CCSD(T)/CBS, DFT, and DFT-SAPT/CBS methods. It is shown that the value of polar flattening increases with the decreasing value of studied iso...
CF - Fyzikální chemie a teoretická chemie
- 2015 •
- 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 shieldings and shieldings ob...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Extensionality as a basis for fuzzy approximation
We will focus on different approaches to the construction of extensional fuzzy relations over a data-set D, which consists of samples of a function f....
BA - Obecná matematika
- 2006 •
- A
Rok uplatnění
A - Audiovizuální tvorba
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