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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
CF - Fyzikální chemie a teoretická chemie
- 1998 •
- 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...
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- B
Rok uplatnění
B - Odborná kniha
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 correct...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- 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)
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). The results demonstrate the necessity to include connected...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Four-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the IBr Molecule.
We implemented the state-specific Brillouin-Wigner coupled-cluster method for the complete model space spawned by four reference configurations generated by two electrons in two active orbitals. We applied the method
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
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
Solving Coupled Cluster Equations by the Newton Krylov Method
We describe using the Newton Krylov method to solve the coupled cluster equation. The method uses a Krylov iterative method to compute the Newton correction to the approximate coupled cluster<...
Physical chemistry
- 2020 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Coupled-cluster Methods with Internal and Semi-internal Triply Excited Clusters: Vibrational Spectrum of the HF Molecule.
Annotation not available...
CF - Fyzikální chemie a teoretická chemie
- 1999 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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