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Title The DIRAC code for relativistic molecular calculations Author info Trond Saue, Radovan Bast ... [et al.] Author Saue Trond (5%)
Co-authors Bast Radovan (3%)
Gomes André Severo Pereira (3%)
Jensen Hans Jørgen Aa. (3%)
Visscher Lucas (3%)
Aucar Ignacio Agustín (3%)
Di Remigio Roberto (3%)
Dyall Kenneth G. (3%)
Eliav Ephraim (3%)
Fasshauer Elke (3%)
Fleig Timo (3%)
Halbert Loïc (3%)
Hedegård Erik Donovan (3%)
Helmich-Paris Benjamin (3%)
Iliaš Miroslav 1975- (20%) UMBFP08 - Katedra chémie
Jacob Christoph R. (3%)
Knecht Stefan (3%)
Laerdahl Jon K. (3%)
Vidal Marta L. (3%)
Nayak Malaya K. (3%)
Olejniczak Małgorzata (3%)
Olsen Jógvan Magnus Haugaard (3%)
Pernpointner Markus (3%)
Senjean Bruno (3%)
Shee Avijit (3%)
Sunaga Ayaki (3%)
van Stralen Joost N. P. (3%)
Source document The Journal of Chemical Physics. Vol. 152, no. 20 (2020), pp. 204104-1-204104-17. - New York : American Institute of Physics, 2020 Keywords DIRAC (softvér) - DIRAC (software) relativistická kvantová chémia molecular descriptors Form. Descr. články - journal articles Language English Country United States of America Annotation ABSTRACT DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, electron propagator, and various flavors of coupled cluster theory URL Link na plný text Public work category ADC No. of Archival Copy 47759 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
unrecognised
Title Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects Par.title Elektrické vlastosti iodovodíka: preskúmanie korelačných a relativistických efektov Author info Miroslav Iliaš ... [et al.] Author Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Co-authors Kellö Vladimír (20%)
Fleig Timo (20%)
Urban Miroslav
Source document Theoretical Chemistry Accounts. Vol. 110, no. 3 (2003), pp. 176-184. - Heidelberg : Springer Verlag, 2003 Keywords electric properties relativistic effects correlations Language English systematics 54 Annotation The electric dipole moment and the static dipole polarizability of the hydrogen iodide molecule were studied using sophisticated correlated and relativistic methods Public work category ADC No. of Archival Copy 22497 Repercussion category PRELLER, M. - GRUNENBERG, J. - BULYCHEV, V. P. - BULANIN, M. O. Calculation of the structure, potential energy surface, vibrational dynamics, and electric dipole properties for the Xe:HI van der Waals complex. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 17.
DOMANSKAYA, A. V. - BULANIN, M. O. - KERL, K. - MAUL, C. Spectral line parameters in the (4 <- 0) overtone band and the dipole moment function of HI. In Journal of molecular spectroscopy. ISSN 0022-2852, 2009, vol. 256, no. 1, pp. 75-79.
HARRISON, James F. Dipole and quadrupole moment functions of the hydrogen halides HF, HCl, HBr, and HI: A hirshfeld interpretation. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 11.
PUGH, David - HINCHLIFFE, A. Polarizabilities, Hyperpolarizabilities and Analogous Magnetic Properties. In Chemical modelling: Applications and theory. ISSN 0022-2852, 2006, vol. 4, pp. 69-107.
BULANIN, MO - DOMANSKAYA, A - KERL, K - MAUL, C. Spectral line parameters in the (3 <- 0) overtone band of the HI molecule and line-mixing in the band head. In Journal of molecular spectroscopy. ISSN 0022-2852, 2005, vol. 230, no. 1, pp. 87-92.
VAN STRALEN, JNP - VISSCHER, L - OGILVIE, JF. Theoretical and experimental evaluation of the radial function for electric dipole moment of hydrogen iodide. In Physical chemistry chemical physics. ISSN 1463-9076, 2004, vol. 6, no. 14, pp. 3779-3785.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised