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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-sel...
CF - Fyzikální chemie a teoretická chemie
- 1998 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Size-extensivity Correction for the State-specific Multireference Brillouin-Wigner Coupled-cluster Theory.
We present a simple a posteriori correction for the state-specific multireference Brillouin-Wigner coupled-cluster theory, which eliminates its size-extensivity error....
CF - Fyzikální chemie a teoretická chemie
- 2000 •
- 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)
On the generalized multi-reference Brillouin-Wigner coupled cluster theory
The generalized multireference Brillouin-Wigner coupled cluster theory is presented for the case of a single root function. The Bloch-like equation and the Lippmann-Schwinger-like equation for the generalized m...
BE - Teoretická fyzika
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Continuous Transition between Brillouin-Wigner and Rayleigh-Schrödinger Perturbation Theory, Generalized Bloch Equation, and Hilbert Space Multireference Coupled Cluster.
coupled cluster theory and used to investigate relationships between several versions of multireference coupled cluster methods. Finally based on those continuous transitions, new size extensivit...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- 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) in comparison with the multireference doubles configuration interaction (MRD-CI calculated. We find good agreement between expe...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Method of moments for the continuous transition between the Brillouin-Wigner-type and Rayleigh-Schroumldinger-type multireference coupled cluster theories
We apply the method of moments to the multireference (MR) coupled cluster (CC and Rayleigh-Schroumldinger-type theories based on the Jeziorski-Monkhorst wave function of the SUMRCC theory to the general mo...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
State-specific Brillouin-Wigner Multireference Coupled Cluster Study of the F 2 Molecule: Assessment of the a Posteriori Size-extensivity Correction.
We tested a posteriori correction suggested previously for the state-specific multireference Brillouin-Wigner coupled-cluster singles and doubles (MR BW CCSD) theory, to eliminate its size-extensivity error. The co...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- 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
BG - Jaderná, atomová a molekulová fyzika, urychlovače
- 1998 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Many-body Brillouin-Wigner second-order perturbation theory using a multireference formulation: an application to bond breaking in the diatomic hydrides BH and FH
calculations are possible. Multireference Brillouin-Wigner coupled cluster calculations perturbationtheory, i.e. Moller-Plesset 'MP2' theory, and in the multireference case yields a state specific mul...
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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