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Title Off-center Gaussian functions: Applications toward larger basis sets, post-second-order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions Author info Miroslav Melicherčík ... [ et al.] Author Melicherčík Miroslav 1984- (25%) UMBFP05 - Katedra informatiky
Co-authors Suchá Denisa 1990- (25%)
Neogrády Pavel (25%)
Pitoňák Michal (25%)
Source document International Journal of Quantum Chemistry. Vol. 118, no. 14 (2018), pp. 1-14. - Hoboken : Wiley-Blackwell, 2018 Keywords metódy spriahnutých klastrov atómové orbitály - atomic orbitals nekovalentné interakcie mriežka mimocentrovaných bázových funkcií Language English Country United States of America systematics 54 URL Link na plný text Public work category ADC No. of Archival Copy 43103 Repercussion category 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 
unrecognised
Title Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory Par.title Výpočty molekulových magnetizovateľností nezávislých od kalibračného počiatku v rámci štvorkomponentnej relativistickej teórie Author info Miroslav Iliaš ... [et al.] Author Iliaš Miroslav 1975- (75%) UMBFP08 - Katedra chémie
Co-authors Jensen Hans Jorgen Aagaard (5%)
Bast Radovan (5%)
Saue Trond (15%)
Source document Molecular Physics. Vol. 111, no. 9-11 (2013), pp. 1373-1381. - Abingdon : Taylor & Francis Group, 2013 Keywords molecular properties magnetic properties of substances molecular magnetisabilities relativistic effects atómové orbitály - atomic orbitals Language English Country France systematics 54 Annotation The use of magnetic-field dependent London atomic orbitals, also called gauge including atomic orbitals, is known to be an efficient choice for accurate non-relativistic calculations of magnetisabilities. In this work, the appropriate formulas were extended and implemented in the framework of the four-component relativistic linear response method at the self-consistent field single reference level. Benefits of employing the London atomic orbitals in relativistic calculations are illustrated with Hartree–Fock wave functions on the XF3 (X = N, P, As, Sb, Bi) series of molecules. Significantly better convergence of magnetisabilities with respect to the basis set size is observed compared to calculations employing a common gauge origin. In fact, it is mandatory to use London atomic orbitals unless you want to use ridiculously large basis sets. Relativistic effects on magnetisabilities are found to be quite small (<5%) for this particular set of molecules, but should be investigated on a larger set of molecules. We emphasise the breakdown of the connection between the paramagnetic contribution to magnetisabilities and rotational g tensors in the relativistic domain and discuss its origin. Finally, we visualise the magnetisability density which shows markedly atomic features evocative of Pascal’s rules URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 26503 Repercussion category YOSHIZAWA, Terutaka - HADA, Masahiko. Gauge-origin dependence of NMR shielding constants in the Douglas-Kroll-Hess method. In Chemical physics letters. ISSN 0009-2614, 2015, vol. 618, pp. 132-141.
AGUSTIN AUCAR, I. - GOMEZ, Sergio S. - GIRIBET, Claudia G. - RUIZ DE AZUA, Martin C. Theoretical study of the relativistic molecular rotational g-tensor. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 19, article no. 194103.
REYNOLDS, Ryan D. - SHIOZAKI, Toru. Fully relativistic self-consistent field under a magnetic field. In Physical chemistry chemical physics. ISSN 1463-9076, 2015, vol. 17, no. 22, pp. 14280-14283.
ANTUSEK, A. - HOLKA, F. Absolute shielding scales for Al, Ga, and In and revised nuclear magnetic dipole moments of Al-27, Ga-69, Ga-71, In-113, and In-115 nuclei. In Journal of chemical physics. ISSN 0021-9606, 2015, vol. 143, no. 7, article no. 074301.
DAWES, Richard - NDENGUE, Steve A. Single- and multireference electronic structure calculations for constructing potential energy surfaces. In International reviews in physical chemistry. ISSN 0144-235X, 2016, vol. 35, no. 3, pp. 441-478.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised