ERKALE - A flexible program package for X-ray properties of atoms and molecules

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
JournalJournal of Computational Chemistry
Volume33
Issue number18
Pages (from-to)1572-1585
Number of pages14
ISSN0192-8651
DOIs
Publication statusPublished - 2012
MoE publication typeA1 Journal article-refereed

Fields of Science

  • electronic structure
  • density-functional theory
  • Hardree-Fock
  • Compton scattering
  • electron momentum density
  • X-ray absorption
  • X-ray Raman Scattering
  • time-dependent density-junctional theory
  • completeness optimization
  • DENSITY-FUNCTIONAL THEORY
  • GENERALIZED GRADIENT APPROXIMATION
  • MULTIRESOLUTION QUANTUM-CHEMISTRY
  • LEVEL-CORRELATED CALCULATIONS
  • STATIC-EXCHANGE CALCULATIONS
  • POLARIZED BASIS-SETS
  • GAUSSIAN-BASIS-SET
  • K-EDGE SPECTRUM
  • AB-INITIO
  • NUMERICAL-INTEGRATION
  • 114 Physical sciences
  • 113 Computer and information sciences

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