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Can Ordinary Single-Reference Coupled-Cluster Methods Describe Potential Energy Surfaces with Nearly Spectroscopic Accuracy? The Renormalized Coupled-Cluster Study of the Vibrational Spectrum of HF.
The renormalized (R) and completely renormalized (CR) CCSD(T) and CCSD(TQ) methods have been used to obtain the potential energy function and the vibrational spectrum of the HF molecule....
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory
corrections with excitation level towards the full configuration interaction (FCI) limit a posteriori Brillouin-Wigner coupled cluster size-extensivity correction, while......
CF - Fyzikální chemie a teoretická chemie
- 2015 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Ab initio calculation of interatomic decay rates of excited doubly ionized states in clusters (Article No. 244102)
Ab initio calculation of interatomic decay rates of excited doubly ionized states in clusters...
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Long time scale dynamics of vibrationally excited (HBr)(n) clusters
molecules and clusters. The species were generated in a molecular beam and excited, the IR excitation of molecules in (HBr)(n) clusters enhanced the yield of the H, and they are not free molecules evaporated from ...
Physical chemistry
- 2018 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Ultrafast Deactivation Processes in Aminopyridine Clusters: Excitation energy dependence and isotope effects
Fast excited-state relaxation in H-bonded aminopyridine clusters occurs via hydrogen transfer in the excited state. We used femtosecond pump-probe spectroscopy to characterize the excited-statereaction coordinate. ...
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- 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 excited states even when Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations are comparable i...
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Reactivity of a sodium atom in vibrationally excited water clusters: An ab initio molecular dynamics study
We investigated the reaction between a sodium atom and water molecules in both small and mediumsize vibrationally excited water clusters using ab initio molecular dynamics simulations....
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Temperature evolution in IR action spectroscopy experiments with sodium doped water clusters
the cluster synthesis and the cluster dynamics upon IR excitation. In the past the combination of the sodium doping technique with IR excitation enhanced near threshold excitation induced heating of the <...
Physical chemistry
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
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Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co
of Motion Coupled Cluster (MR-EOMCC) approaches are applied to the atomic excitation of cluster amplitudes, a large number of excited states is obtained from the diagonalization ofa compact transformed Hamiltonian...
CF - Fyzikální chemie a teoretická chemie
- 2015 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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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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