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Assessment of the single-root multireference Brilouin-Wigner coupled-cluster method: Test calculations on CH2, SiH2, and twisted ethylene
Assessment of the single-root multireference Brilouin-Wigner coupled-cluster method: Test calculations on CH2, SiH2, and twisted ethylene......
CA - Anorganická chemie
- 1999 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Electron Affinities of BN, NO and NF: Coupled Cluster and Multireference Configuration Interaction Calculations
Calculations of adiabatic electron affinities...
CF - Fyzikální chemie a teoretická chemie
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
State-Specific Brillouin-Wigner Multireference Coupled Cluster Study of the Singlet-Triplet Separation in the Tetramethyleneethane Diradical.
The potential energy curves for the twisting of tetramethyleneethane in its lowest singlet and triplet states were calculated by the state-specific two-reference Brillouin-Wigner coupled-cluster method with single and doubl...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Multireference coupled cluster study of the oxyallyl diradical
Adiabatic singlet-triplet gap of the oxyallyl diradical has been studied by multireference Brillouin-Wigner and Mukherjee's coupled cluster methods (BWCC and MkCC as employing a size-extensive MRCC method. The best result, calcu...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Theoretical Exploration of Ultrafast Spectroscopy of Small Clusters.
We have developed multistate ab initio molecular dynamics involving the nonadiabatic couplings calculated 'on the fly' for small alkali metal and mixed clusters. Signals for simulations of pump-probe experiments are cal...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Magnetic moments, exchange coupling, and crossover temperatures of Co clusters on Pt(111) and Au(111)
Systematic trends of the spin and orbital magnetic moments, the exchange coupling, and the crossover temperature are studied by fully relativistic ab initio calculations....
BM - Fyzika pevných látek a magnetismus
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Single-root multireference Brillouin-Wigner coupled-cluster theory. Rotational barrier of the ethylene molecule
Recently developed single-root multireference Brillouin-Wigner coupled cluster (MR BWCC) theory is applied to study the rotational barrier of the ethylene molecule. The method belongs to a broad family of state-selective coupled...
CF - Fyzikální chemie a teoretická chemie
- 1998 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Multireference Coupled-cluster Calculations on the Energy of Activation in the Automerization of Cyclobutadiene: Assessment of the State-specific Multireference Brillouin-Wigner Theory.
We benchmarked the size-extensivity corrected state-specific multireference Brillouin-Wigner couple-cluster method on the energy of activation of the automerization of cyclobutadiene....
CF - Fyzikální chemie a teoretická chemie
- 2000 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction.
multireference Brillouin-Wigner coupled cluster singles and doubles method (MRBWCCSD) calculations using the same geometry and basis set. Activation and reaction enthalpies were calculated. We find good agreement ...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes
-level coupled-cluster results for 21 systems, representing a large variety allow the calculation of isotropic metal hyperfine coupling constants to within caThe performance of various density functional approaches...
CF - Fyzikální chemie a teoretická chemie
- 1999 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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