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Many-body Brillouin-Wigner second-order perturbation theory: A robust and efficient approach to the multireference correlation problem
The multireference, state-specific, second-order, Brillouin-Wigner perturbation for systems demanding the use of a multireference function. A posteriori modifications (MP2) theory, and in the multireference case can be show...
BE - Teoretická fyzika
- 2007 •
- D
Rok uplatnění
D - Stať ve sborníku
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)
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-cluster (CC ...
CF - Fyzikální chemie a teoretická chemie
- 1998 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Ground states of BeC and MgC: A comparative multireference Brillouin-Wigner coupled cluster and configuration interaction study
The competing X3.SIGMA.- and 5.SIGMA.- states of the experimentally unknown alkaline-earth metal carbides BeC and MgC are examined with the multireference approach, as well as with other single and multireference methods. In both mo...
CF - Fyzikální chemie a teoretická chemie
- 2005 •
- 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.
We use Bergman cyclization reaction of hex-3-ene-1,5-diyne to 1,4-didehydrobenzene (p-benzene) as a benchmark system to assess the accuracy of recently developed multireference Brillouin-Wigner coupled cluster singles and doubles method (MRB...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- 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
The multireference, state specific, second-order, Brillouin-Wigner perturbation perturbationtheory, i.e. Moller-Plesset 'MP2' theory, and in the multireference case yields a state specific multireference second-order Raylei...
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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)
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)
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 multireference Brilloui...
BE - Teoretická fyzika
- 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). The results demonstrate the necessity to include connected triples excitatio...
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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