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Title Noncovalent interaction investigations using off-center gaussian functions: post-second-order correlation treatment Author info Miroslav Melicherčík, Pavel Neogrády, Michal Pitoňák Author Melicherčík Miroslav 1984- (34%) UMBFP05 - Katedra informatiky
Co-authors Neogrády Pavel (33%)
Pitoňák Michal (33%)
Source document CESTC 2015 : 14th Central European symposium on theoretical chemistry, Banská Bystrica, Slovakia, September 6-9, 2015 : book of abstracts. S. 66. - Banská Bystrica : Univerzita Mateja Bela, Fakulta prírodných vied, 2015 / Medveď Miroslav 1971- ; Melicherčík Miroslav 1984- ; Budzák Šimon 1982- ; CESTC 2015 stredoeurópske sympózium Keywords nekovalentné interakcie generovanie gridov funkcie bázy noncovalent interactions grid generation basis set functions Language English Country Slovak Republic Public work category AFH No. of Archival Copy 33706 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ 
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Title Accurate noncovalent interaction CCSD(T) calculations of large systems with off-center gaussian basis set functions Par.title Presné CCSD(T) výpočty nekovalentných interakcií veľkých systémov s použitím gridu mimocentrových gaussových funkcií Author info Miroslav Melicherčík ... [et al.] Author Melicherčík Miroslav 1984- (20%) UMBFP05 - Katedra informatiky
Co-authors Pitoňák Michal (20%)
Kellö Vladimír (20%)
Hobza Pavel (20%)
Neogrády Pavel (20%)
Source document CESTC 2014 : Central European symposium on theoretical chemistry : book of abstracts : 21-25 September 2014, Nagybörzsöny, Hungary. S. 55. - Budapešť : Connections 2000 KFT, 2014 ; CESTC 2014 stredoeurópske sympózium Keywords nekovalentné interakcie generovanie gridov funkcie bázy noncovalent interactions basis set functions Language English Country Slovak Republic systematics 004 URL http://www.cestc2014.conn2000.hu/uploads/CESTC%20Book%20of%20Abstracts_final.pdf Public work category AFG No. of Archival Copy 30890 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ 
book
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.
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 Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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