Theoretica chimica acta

, Volume 62, Issue 1, pp 81–86 | Cite as

The electronic structures of HCP and FCP: A comparison of the results of SCF calculations with several different basis sets, and the inclusion of electron correlation

  • Colin Thomson
  • Peter Ellam
Original Investigations

Abstract

Ab initio calculations using a variety of basis sets and including electron correlation via the MP3 method are reported for HCP and FCP and their positive ions. Comparisons are made with the available experimental data.

Key words

HCP FCP Basis sets Correlation 

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Copyright information

© Springer-Verlag 1982

Authors and Affiliations

  • Colin Thomson
    • 1
  • Peter Ellam
    • 1
  1. 1.Department of ChemistryUniversity of St. AndrewsSt. AndrewsScotland

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