Publication detail

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

ŽIVNÝ, O. CZERNEK, J.

Original Title

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

Type

conference paper

Language

English

Original Abstract

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

Keywords

EOM-CC, excited states, triatomic molecules

Authors

ŽIVNÝ, O.; CZERNEK, J.

RIV year

2006

Released

2. 2. 2006

Publisher

ICT Press, VŠCHT Praha

Location

Praha

ISBN

80-7080-612-5

Book

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

Pages from

238

Pages to

238

Pages count

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"
}