Flexible d basis sets for Sc through Cu

  • Anthony K. Rappe
  • , Terry A. Smedley
  • , William A. Goddard

Research output: Contribution to journalArticlepeer-review

Abstract

A prescription is presented and implemented for Sc through Cu that leads to practical-sized Gaussian d basis sets capable of accurate descriptions of the smdn-m states of the atom. Optimized Gaussian basis sets containing four, five, and six primitives are given along with recommended double zeta, double zeta, and triple zeta contraction schemes, respectively. It is suggested that these basis sets be used for calculations on large, medium, and small transition metal complexes, respectively.

Original languageEnglish
Pages (from-to)2607-2611
Number of pages5
JournalJournal of Physical Chemistry
Volume85
Issue number18
DOIs
Publication statusPublished - 1 Jan 1981
Externally publishedYes

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