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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) formalism representing the continuous transition between the Brillouin-Wigner-type and Rayleigh-Schroumldinger-type theories based on the Jezior...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Analytic gradient for the multireference Brillouin-Wigner coupled cluster method and for the state-universal multireference coupled cluster method
for the multireference Brillouin-Wigner coupled cluster (BWCC) method and for the state-universal multireference coupled cluster method. The analytic gradient has been derived f...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Multireference Coupled-Cluster Methods: Recent Developments
-reference (MR)coupled-cluster (CC) approaches, particularly those relating to our own, and computational demands of both genuine valence and state universal (VU and SU) MR CC methods, attention has been d...
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- C
Rok uplatnění
C - Kapitola v odborné knize
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-sel...
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 Brillouin-Wigner coupled cluster method restricted to singl...
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 ...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- 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)
Hilbert space multireference coupled cluster tailored by matrix product states.
Hilbert-space multireference coupled cluster (MRCC) variants-the state universal one and the Brillouin-Wigner and Mukherjee's state specific ones. We have assessed these approaches, it i...
Physical chemistry
- 2023 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
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)
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