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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-selective coupled...
CF - Fyzikální chemie a teoretická chemie
- 1998 •
- 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 double excitat...
CF - Fyzikální chemie a teoretická chemie
- 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 extensivity corrections for ...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Recent Progress in Coupled Cluster Methods. Theory and Applications
Recent Progress in Coupled Cluster Methods provides an excellent overview of status quo and future trends in coupled cluster methodology which will enable both researchers and students to become acquainted with rec...
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- B
Rok uplatnění
B - Odborná kniha
Gas-phase study of the C-C coupling of naphthol catalyzed by CuII-TMEDA
The gas-phase study of the title reaction shows that the coupling proceeds on binuclear clusters of copper. Stabilities of the clusters are enhanced by nitrogen ligands and depend on the counterion....
CC - Organická chemie
- 2007 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Communication: Application of state-specific multireference coupled cluster methods to core-level excitations
The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specif...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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)
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
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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)
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