Automatic Algorithms for Completeness-Optimization of Gaussian Basis Sets

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
JournalJournal of Computational Chemistry
Volume36
Issue number5
Pages (from-to)335-347
Number of pages13
ISSN0192-8651
DOIs
Publication statusPublished - 15 Feb 2015
MoE publication typeA1 Journal article-refereed

Fields of Science

  • completeness-optimization
  • Gaussian
  • coupled cluster
  • magnetic shielding
  • total energy
  • basis set
  • general contraction
  • segmented contraction
  • CONSISTENT BASIS-SETS
  • CORRELATED MOLECULAR CALCULATIONS
  • MAGNETIC SHIELDING CONSTANTS
  • POLARIZED BASIS-SETS
  • COUPLED-CLUSTER CALCULATIONS
  • DENSITY-FUNCTIONAL METHODS
  • ELECTRIC PROPERTIES
  • WAVE-FUNCTIONS
  • FUNCTION MINIMIZATION
  • ATOMS ALUMINUM
  • 116 Chemical sciences
  • 114 Physical sciences

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