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

Cite this

@article{5caef56075e14a36b47c8198b3f39946,
title = "ERKALE - A flexible program package for X-ray properties of atoms and molecules",
keywords = "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",
author = "Jussi Lehtola and Mikko Hakala and Arto Sakko and Keijo H{\"a}m{\"a}l{\"a}inen",
year = "2012",
doi = "10.1002/jcc.22987",
language = "English",
volume = "33",
pages = "1572--1585",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley",
number = "18",

}

ERKALE - A flexible program package for X-ray properties of atoms and molecules. / Lehtola, Jussi; Hakala, Mikko; Sakko, Arto; Hämäläinen, Keijo.

In: Journal of Computational Chemistry, Vol. 33, No. 18, 2012, p. 1572-1585.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - ERKALE - A flexible program package for X-ray properties of atoms and molecules

AU - Lehtola, Jussi

AU - Hakala, Mikko

AU - Sakko, Arto

AU - Hämäläinen, Keijo

PY - 2012

Y1 - 2012

KW - electronic structure

KW - density-functional theory

KW - Hardree-Fock

KW - Compton scattering

KW - electron momentum density

KW - X-ray absorption

KW - X-ray Raman Scattering

KW - time-dependent density-junctional theory

KW - completeness optimization

KW - DENSITY-FUNCTIONAL THEORY

KW - GENERALIZED GRADIENT APPROXIMATION

KW - MULTIRESOLUTION QUANTUM-CHEMISTRY

KW - LEVEL-CORRELATED CALCULATIONS

KW - STATIC-EXCHANGE CALCULATIONS

KW - POLARIZED BASIS-SETS

KW - GAUSSIAN-BASIS-SET

KW - K-EDGE SPECTRUM

KW - AB-INITIO

KW - NUMERICAL-INTEGRATION

KW - 114 Physical sciences

KW - 113 Computer and information sciences

U2 - 10.1002/jcc.22987

DO - 10.1002/jcc.22987

M3 - Article

VL - 33

SP - 1572

EP - 1585

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 18

ER -