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

Cite this

@article{b0ce77399f874b71ac45b39319a75cd5,
title = "Automatic Algorithms for Completeness-Optimization of Gaussian Basis Sets",
keywords = "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",
author = "Susi Lehtola",
year = "2015",
month = "2",
day = "15",
doi = "10.1002/jcc.23802",
language = "English",
volume = "36",
pages = "335--347",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley",
number = "5",

}

Automatic Algorithms for Completeness-Optimization of Gaussian Basis Sets. / Lehtola, Susi.

In: Journal of Computational Chemistry, Vol. 36, No. 5, 15.02.2015, p. 335-347.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Automatic Algorithms for Completeness-Optimization of Gaussian Basis Sets

AU - Lehtola, Susi

PY - 2015/2/15

Y1 - 2015/2/15

KW - completeness-optimization

KW - Gaussian

KW - coupled cluster

KW - magnetic shielding

KW - total energy

KW - basis set

KW - general contraction

KW - segmented contraction

KW - CONSISTENT BASIS-SETS

KW - CORRELATED MOLECULAR CALCULATIONS

KW - MAGNETIC SHIELDING CONSTANTS

KW - POLARIZED BASIS-SETS

KW - COUPLED-CLUSTER CALCULATIONS

KW - DENSITY-FUNCTIONAL METHODS

KW - ELECTRIC PROPERTIES

KW - WAVE-FUNCTIONS

KW - FUNCTION MINIMIZATION

KW - ATOMS ALUMINUM

KW - 116 Chemical sciences

KW - 114 Physical sciences

U2 - 10.1002/jcc.23802

DO - 10.1002/jcc.23802

M3 - Article

VL - 36

SP - 335

EP - 347

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 5

ER -