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Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes
Multireference Coupled Cluster (MRCC) methods are essential for accurate hampered by their high computational cost, which can be alleviated with scalable MRCC demonstrated MRCC on chemica...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Communication: Application of state-specific multireference coupled cluster methods to core-level excitations
The concept of the model space underlying multireference coupled-cluster (MRCC electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on proper...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism
multireference coupled cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee's MRCC against the ...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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 ...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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 to the corresponding MRCC energies that rec...
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
The Performance of the Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles Method on the Insertion of Be into H2
)(+)) H-2 is calculated by means of the multireference Brillouin-Wigner coupled cluster singles and doubles (MRBWCCSD) method and compared with the results of full configurationinteraction (FCI), the multirefer...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- 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 that in post-DMRG methods exist, in our group, we focused on the tailored coupled cluster molecular o...
Physical chemistry
- 2023 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
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Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism
A novel algorithm for implementing a general type of multireference coupled-cluster (MRCC) theory based on the Jeziorski-Monkhorst exponential ansatz [Jeziorski algorithm utilizes processor groups to calculate the ...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Single-root multireference Brillouin-Wigner coupled-cluster theory. Rotational barrier of the ethylene molecule
Recently developed single-root multireference Brillouin-Wigner coupled cluster molecule. The method belongs to a broad family of state-selective coupled-cluster (CC) methods andmay be con...
CF - Fyzikální chemie a teoretická chemie
- 1998 •
- 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)
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