Coupled Cluster Calculations: Ovos as an Alternative Avenue Towards Treating Still Larger Molecules

  • Pavel Neogrády
  • Michal Pitoňák
  • Jaroslav Granatier
  • Miroslav Urban
Chapter
First Online:
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 11)

Abstract

An overview of basic principles and different concepts of the Optimized Virtual Orbital Space (OVOS) method and its applications is presented. The objective is to show that the OVOS is a tool that allows extending the applicability of Coupled Cluster calculations to larger systems with larger basis sets it was possible before. We describe some instruments which serve as a measure of the accuracy of the CC calculation upon the OVOS truncation supplemented with a short outline of how to get a balanced reduction of virtual orbital space for all species participating in, e.g., calculation of reaction or interaction energies. We demonstrate the performance of the OVOS technique in different areas, including molecular electric properties, electron affinities, intermolecular interactions and some other applications. We also present some examples of large scale CCSD(T) calculations, which illustrate the computational efficiency of the OVOS approach.

Keywords:

Coupled cluster Optimized virtual orbital space Large molecules Intermolecular 
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Notes

Acknowledgments

We acknowledge the support of the Slovak Research and Development Agency (Contract No. APVV-20-018405) and the Slovak Grant Agency VEGA under the contracts No. 1/0428/09 and 1/0520/10. This work was also part of the research project No. Z40550506 of the Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and it was supported by Grants No. LC512 and MSM6198959216 from the Ministry of Education, Youth and Sports of the Czech Republic.

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Copyright information

© Springer Science+Business Media B.V. 2010

Authors and Affiliations

  • Pavel Neogrády
    • 1
  • Michal Pitoňák
    • 1
    • 2
  • Jaroslav Granatier
    • 1
  • Miroslav Urban
    • 1
    • 3
  1. 1.Department of Physical and Theoretical Chemistry, Faculty of Natural SciencesComenius UniversityBratislavaSlovakia
  2. 2.Academy of Sciences of the Czech Republic, v.v.i. and Center for Biomolecules and Complex Molecular SystemsInstitute of Organic Chemistry and BiochemistryPraha 6Czech Republic
  3. 3.Faculty of Materials Science and Technology in TrnavaInstitute of Materials Science, Slovak University of Technology in BratislavaTrnavaSlovakia

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