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QUANTUM CHEMICAL BENCHMARK ENERGY AND GEOMETRY DATABASE FOR MOLECULAR CLUSTERS AND COMPLEX MOLECULAR SYSTEMS (www.begdb.com): A USERS MANUAL AND EXAMPLES
Our previous benchmark CCSD(T)/ complete basis set limit calculations were collected into a database named begdb - Benchmark Energy and Geometry DataBase. Web-based interface to this database was prepared and is av...
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
obtained in small or medium size basis sets agree very closely with the estimated CCSD(T)/CBS interaction energies for the 22 H-bonded, dispersion-controlled and mixed non-covalent complexes from the S22 data set. Performa...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives
of the stacked methyl adenine-methyl thymine complex at the CCSD(T)/aug-ccpVXZ (X = D,T, introduced recently, and the widely used Delta CCSD(T) correction defined as the difference between the CCSD
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Potential energy surface of the cytosine dimer: MP2 complete basis set limit interaction energies, CCSD(T) correction term, and comparison with the AMBER force field
The complete basis set (CBS) limit of the MP2 interaction energy, and the CCSD(T) correction term determined for 17 stacked and 4H-bonded structures of the cytosine dimer. Results were used as benchmark data for co...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
CCSD(T)/CBS. Data are presented for 66 molecular complexes, at their reference critical that highly accurate, well-balanced, reference data for many different atomic. The data set was used to test several...
CF - Fyzikální chemie a teoretická chemie
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
The calculation of intermolecular interaction energies
excitations (CCSD(T)) calculations performed with extended basis sets. The CCSDD(T) calculations thus provide benchmark data which can be used for testing of noncovalent systems like biomacromolecules. Ac...
CF - Fyzikální chemie a teoretická chemie
- 2011 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study
of monomer properties and dispersion energy nonadditivity. Benchmark CCSD(T) valuesThree- and four-body nonadditivities in the uracil tetramer (in DNA-like geometry) and the GC step (in crystal geometry) were investigated ...
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study
-CCSD(T)/ma-ZORA-def2-QZVPP (ΔECPC) as reference data for analyzing the performance functions. The highest-level ZORA-CCSD(T)/ma-ZORA-def2-QZVPP counterpoise-correctedWe have performed a hierarchical ab in...
Analytical chemistry
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods
accuracy. While it is widely used as a benchmark, the accuracy of CCSD(T) interactionThe CCSD(T) method is often called the "gold standard" of computational chemistry, because it is one of the most accura...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
using a composite CCSD(T)/CBS scheme where the CCSD(T) contribution is calculated at the CCSD(T)/CBS level. We use this accurate reference to assess the accuracy......
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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