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Off-center gaussian functions, an alternative atomic orbital basis set for accurate noncovalent interaction calculations of large systems

  1. TitleOff-center gaussian functions, an alternative atomic orbital basis set for accurate noncovalent interaction calculations of large systems
    Author infoMiroslav Melicherčík ... [et al.]
    Author Melicherčík Miroslav 1984- (35%) UMBFP05 - Katedra informatiky
    Co-authors Pitoňák Michal (20%)
    Kellö Vladimír (20%)
    Hobza Pavel (5%)
    Neogrády Pavel (20%)
    Source document Journal of Chemical Theory and Computation. Vol. 9, no. 12 (2013), pp. 5296-5304. - Washington : The American Chemical Society, 2013
    Keywords funkcie bázy   algoritmy - algorithms   nekovalentné interakcie   generovanie gridov   basis set functions   algorithms   noncovalent interactions  
    LanguageEnglish
    CountryUnited States of America
    systematics 004
    Public work category ADC
    No. of Archival Copy27401
    Repercussion category FABIANO, E. - CONSTANTIN, L. A. - DELLA SALA, F. Wave function and density functional theory studies of dihydrogen complexes. In Journal of chemical theory and computation. ISSN 1549-9618, 2014, vol. 10, no. 8, pp. 3151-3162.
    YAMADA, Haruka - MOCHIZUKI, Yuji - FUKUZAWA, Kaori - OKIYAMA, Yoshio - KOMEIJI, Yuto. Fragment molecular orbital (FMO) calculations on DNA by a scaled third-order Moller-Plesset perturbation (MP2.5) scheme. In Computational and theoretical chemistry. ISSN 2210-271X, 2017, vol. 1101, pp. 46-54.
    PATKOWSKI, Konrad. Benchmark databases of intermolecular interaction energies : design, construction, and significance. In Annual reports in computational chemistry. ISSN 1574-1400, 2017, vol. 13, pp. 3-91.
    KODRYCKA, Monika - PATKOWSKI, Konrad. Platinum, gold, and silver standards of intermolecular interaction energy calculations. In Journal of chemical physics. ISSN 0021-9606, 2019, vol. 151, no. 7, pp.
    LEHTOLA, Susi. A review on non-relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules. In International journal of quantum chemistry. ISSN 0020-7608, 2019, vol. 119, no. 19, pp. 1-31.
    LEHTOLA, Susi. Curing basis set overcompleteness with pivoted Cholesky decompositions. In Journal of chemical physics. ISSN 0021-9606, 2019, vol. 151, no. 24.
    Catal.org.BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici
    Databasexpca - PUBLIKAČNÁ ČINNOSŤ
    ReferencesPERIODIKÁ-Súborný záznam periodika
Number of the records: 1  

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