Detail publikace

The Equation of Motion Coupled Cluster Studies of Low-Lying Electronic States of Triatomic Molecules

ŽIVNÝ, O. CZERNEK, J.

Originální název

The Equation of Motion Coupled Cluster Studies of Low-Lying Electronic States of Triatomic Molecules

Typ

článek ve sborníku ve WoS nebo Scopus

Jazyk

angličtina

Originální abstrakt

An ability of the EOM-CC method as implemented in NWChem quantum chemistry package to reliably characterize low-lying excited states of a series of triatomic molecules was evaluated. The single reference EOM-CCSD/aug-cc-pVTZ excitation energies and geometries yielded results close to those provided by demanding multireference MRSDCI/DZ+P calculations. Thus, this approach can be recommended

Klíčová slova

EOM-CC, excited states, triatomic molecules

Autoři

ŽIVNÝ, O.; CZERNEK, J.

Rok RIV

2006

Vydáno

2. 2. 2006

Nakladatel

ICT Press, VŠCHT Praha

Místo

Praha

ISBN

80-7080-612-5

Kniha

Book of Abstracts of the 19th International Conference on High Resolution Molecular Spectroscopy

Strany od

238

Strany do

238

Strany počet

1

BibTex

@inproceedings{BUT20099,
  author="Oldřich {Živný} and Jiří {Czernek}",
  title="The Equation of Motion Coupled Cluster Studies of Low-Lying Electronic States of Triatomic Molecules",
  booktitle="Book of Abstracts of the 19th International Conference on High Resolution Molecular Spectroscopy",
  year="2006",
  pages="1",
  publisher="ICT Press, VŠCHT Praha",
  address="Praha",
  isbn="80-7080-612-5"
}