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Off-center gaussian functions, an alternative atomic orbital basis set for accurate noncovalent interaction calculations of large systems
Title Off-center gaussian functions, an alternative atomic orbital basis set for accurate noncovalent interaction calculations of large systems Author info Miroslav 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 Language English Country United States of America systematics 004 Public work category ADC No. of Archival Copy 27401 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.
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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 Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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