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Názov The DIRAC code for relativistic molecular calculations Aut.údaje Trond Saue, Radovan Bast ... [et al.] Autor Saue Trond (5%)
Spoluautori 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%)
Zdroj.dok. The Journal of Chemical Physics. Vol. 152, no. 20 (2020), pp. 204104-1-204104-17. - New York : American Institute of Physics, 2020 Kľúč.slová DIRAC (softvér) - DIRAC (software) relativistická kvantová chémia molecular descriptors Form.deskr. články - journal articles Jazyk dok. angličtina Krajina Spojené štáty Anotácia 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 Kategória publikačnej činnosti ADC Číslo archívnej kópie 47759 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
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Názov The molecular mean-field approach for correlated relativistic calculations Súbež.n. Molekulový prístup spriemerovaného poľa pre korelované relativistické výpočty Aut.údaje Jetze Sikkema ... [et al.] Autor Sikkema Jetze (25%)
Spoluautori Visscher Lucas (20%)
Saue Trond (20%)
Iliaš Miroslav 1975- (35%) UMBFP08 - Katedra chémie
Zdroj.dok. The Journal of Chemical Physics. Vol. 131, no. 12 (2009), 124116-124116-9. - New York : American Institute of Physics, 2009 Kľúč.slová correlated relativistic calculations projection operators Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Anotácia A new approach for relativistic correlated electron structure calculations is proposed by which a transformation to a two-spinor basis is carried out after solving the four-component relativistic Hartree–Fock equations. Kategória publikačnej činnosti ADC Číslo archívnej kópie 22500 Kategória ohlasu AUTSCHBACH, Jochen - PENG, Daoling - REIHER, Markus. Two-component relativistic calculations of electric-field gradients using exact decoupling methods : spin-orbit and picture-change effects. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 11, pp. 4239-4248.
LI, Zhendong - XIAO, Yunlong - LIU, Wenjian. On the spin separation of algebraic two-component relativistic Hamiltonians. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 15, article no. 154114.
SEINO, Junji - NAKAI, Hiromi. Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 14, article no. 144101.
PETERSON, Kirk A. - DIXON, David A. - STOLL, Hermann. The use of explicitly correlated methods on XeF6 predicts a C-3v minimum with a sterically active, free valence electron pair on Xe. In Journal of physical chemistry A. ISSN 1089-5639, 2012, vol. 116, no. 39, pp. 9777-9782.
PENG, Daoling - REIHER, Markus. Local relativistic exact decoupling. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 24, article no. 244108.
SEINO, Junji - NAKAI, Hiromi. Local unitary transformation method for large-scale two-component relativistic calculations : case for a one-electron Dirac Hamiltonian. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 24, article no. 244102.
FLEIG, Timo. Invited review : relativistic wave-function based electron correlation methods. In Chemical physics. ISSN 0301-0104, 2012, vol. 395, pp. 2-15.
PENG, Daoling - REIHER, Markus. Exact decoupling of the relativistic Fock operator. In Theoretical chemistry accounts. ISSN 1432-881X, 2012, vol. 131, no. 1, article o. 1081.
ARCISAUSKAITE, Vaida - KNECHT, Stefan - SAUER, Stephan P. A. - HEMMINGSEN, Lars. Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in Hg-199 compounds. In Physical chemistry chemistry chemical physics. ISSN 1463-9076, 2012, vol. 14, no. 8, pp. 2651-2657.
REIHER, Markus. Relativistic Douglas-Kroll-Hess theory. In Wiley interdisciplinary reviews-computational molecular science. ISSN 1759-0876, 2012, vol. 2, no. 1, pp. 139-149.
CHENG, Lan - GAUSS, Juergen. Analytic second derivatives for the spin-free exact two-component theory. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 24, article no. 244104.
TATEWAKI, Hiroshi - WATANABE, Yoshihiro. Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions. In Chemical physics. ISSN 0301-0104, 2011, vol. 389, no. 1-3, pp. 58-63.
CHENG, Lan - GAUSS, Juergen. Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 8, article no. 084114.
CHENG, Lan - GAUSS, Juergen. Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 24, article no. 244112.
SUN, Qiming - LIU, Wenjian - KUTZELNIGG, Werner. Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 129, no. 3-5, pp. 423-436.
STOPKOWICZ, Stella - GAUSS, Juergen. Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 20, article no. 204106.
MIZUKAMI, Wataru - NAKAJIMA, Takahito - HIRAO, Kimihiko - YANAI, Takeshi. A dual-level approach to four-component relativistic density-functional theory. In Chemical physics letters. ISSN 0009-2614, 2011, vol. 508, no. 1-3, pp. 177-181.
STOPKOWICZ, Stella - GAUSS, Juergen. Direct perturbation theory in terms of energy derivatives : fourth-order relativistic corrections at the Hartree-Fock level. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 6, article no. 064114.
SEINO, Junji - UESUGI, Wataru - HADA, Masahiko. Expectation values in two-component relativistic theories. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 16, article no. 064108.
LIU, Wenjian. Ideas of relativistic quantum chemistry. In Molecular physics. ISSN 0026-8976, 2010, vol. 108, no. 13, pp. 1679-1706.
BROSS, David H. - PETERSON, Kirk A. Composite thermochemistry of gas phase U(VI)-containing molecules. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 24, article no. 244038.
PARMAR, Payal - PETERSON, Kirk A. - CLARK, Aurora E. Static electric dipole polarizabilities of An(5+/6+) and AnO(2)(+/2+) (An = U, Np, and Pu) ions. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 23, article no. 234304.
HOLZER, Christof - WERNBACHER, Anna M. - SENEKOWITSCH, Jan M. et al. A theoretical study on trivalent europium : from the free ion to the water complex. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 49, pp. 11499-11511.
CHENG, Lan - GAUSS, Juergen. Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 16, article no. 164107.
CHENG, Lan - STOPKOWICZ, Stella - GAUSS, Juergen. Analytic energy derivatives in relativistic quantum chemistry. In International journal of quantum chemistry. ISSN 0020-7608, 2014, vol. 114, no. 17, pp. 1108-1127.
BRITES, Vincent - MITRUSHCHENKOV, Alexander O. - PETERSON, Kirk A. - LEONARD, Celine. Ab initio ro-vibronic spectroscopy of SiCCl ((X)over-tilde(2)Pi). In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 3, article no. 034305.
LIU, Wenjian. Advances in relativistic molecular quantum mechanics. In Physics reports : review section of physics letters. ISSN 0370-1573, 2014, vol. 537, no. 2, pp. 59-89.
SEINO, Junji - TARUMI, Moto - NAKAI, Hiromi. Frozen core potential scheme with a relativistic electronic Hamiltonian : theoretical connection between the model potential and all-electron treatments. In Chemical physics letters. ISSN 0009-2614, 2014, vol. 592, pp. 341-348.
PEREIRA GOMES, Andre Severo - REAL, Florent - GALLAND, Nicolas et al. Electronic structure investigation of the evanescent AtO+ ion. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 20, pp. 9238-9248.
NAKAJIMA, Yuya - SEINO, Junji - NAKAI, Hiromi. Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 24, article no. 244107.
CHALUPSKY, Jakub - YANAI, Takeshi. Flexible nuclear screening approximation to the two-electron spin-orbit coupling based on ab initio parameterization. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 20, article no. 204106.
KAUFMAN, Sydney H. - WEBER, J. Mathias - PERNPOINTNER, Markus. Electronic structure and UV spectrum of hexachloroplatinate dianions in vacuo. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 19, article no. 194310.
CHENG, Lan - GAUSS, Juergen - STANTON, John F. Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 5, article no. 054105.
SEINO, Junji - NAKAI, Hiromi. Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 3, article no. 034109.
LIU, Wenjian - LINDGREN, Ingvar. Going beyond "no-pair relativistic quantum chemistry". In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 1, article no. 014108.
KELLEY, Matthew S. - SHIOZAKI, Toru. Large-scale Dirac-Fock-Breit method using density fitting and 2-spinor basis functions. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 138, no. 20, article no. 204113.
PENG, Daoling - MIDDENDORF, Nils - WEIGEND, Florian - REIHER, Markus. An efficient implementation of two-component relativistic exact-decoupling methods for large molecules. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 138, no. 18, article no. 184105.
HILL, J. Grant - MITRUSHCHENKOV, Alexander O. - PETERSON, Kirk A. Ab initio ro-vibrational spectroscopy of the group 11 cyanides : CuCN, AgCN, and AuCN. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 138, no. 13, article no. 134314.
PIETRZYK, Piotr - PODOLSKA, Katarzyna - SOJKA, Zbigniew et al. Molecular interpretation of EPR parameters computational spectroscopy approaches. In Electron paramagnetic resonance. ISSN 1464-4622, 2013, vol. 23, pp. 264-311.
FUX, Samuel - REIHER, Markus - STALKE, D. Electron Density in Quantum Theory. In Electron density and chemical bonding II : theoretical charge density studies. New York : Springer, 2012. ISBN 978-3-642-30808-6, pp. 99-142.
BRANDT, Sven - PERNPOINTNER, Markus. Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator. In Chemical physics. ISSN 0301-0104, 2015, vol. 455, pp. 7-16.
DENIS, Malika - NORBY, Morten S. - JENSEN, Hans Jorgen Aa et al. Theoretical study on ThF+, a prospective system in search of time-reversal violation. In New journal of physics. ISSN 1367-2630, 2015, vol. 17, article no. 043005.
SEINO, Junji - NAKAI, Hiromi. Large-scale two-component relativistic quantum-chemical theory : combination of the infinite-order Douglas-Kroll-Hess method with the local unitary transformation scheme and the Divide-and-Conquer method. In International journal of quantum chemistry. ISSN 0020-7608, 2015, vol. 115, no. 5, pp. 253-257.
SILENKO, Alexander J. General properties of the Foldy-Wouthuysen transformation and applicability of the corrected original Foldy-Wouthuysen method. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 2, article no. 022108.
SCHWERDTFEGER, Peter - PASTEKA, Lukas F. - PUNNETT, Andrew - BOWMAN, Patrick O. Relativistic and quantum electrodynamic effects in superheavy elements. In Nuclear physics A. ISSN 0375-9474, 2015, vol. 944, pp. 551-577.
GOMES, Andre Severo Pereira - REAL, Florent - SCHIMMELPFENNIG, Bernd - WAHLGREN, Ulf - VALLET, Valerie. Applied computational actinide chemistry. In Computational methods in Lanthanide and actinide chemistry. Oxford : Blackwell science, 2015. ISBN 978-1-118-68830-4, pp. 269-298.
DENIS, Malika - FLEIG, Timo. In search of discrete symmetry violations beyond the standard model : thorium monoxide reloaded. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 21.
FINNEY, Brian - MITRUSHCHENKOV, Alexander O. - FRANCISCO, Joseph S. - PETERSON, Kirk A. Ab initio ro-vibronic spectroscopy of the 2 Pi PCS radical and (1)Sigma+PCS- anion. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 22.
KONECNY, Lukas - KADEK, Marius - KOMOROVSKY, Stanislav - MALKINA, Olga L. - RUUD, Kenneth - REPISKY, Michal. Acceleration of relativistic electron dynamics by means of X2C transformation : application to the calculation of nonlinear optical properties. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 12, pp. 5823-5833.
NAKANO, Masahiko - SEINO, Junji - NAKAI, Hiromi. Assessment of self-consistent field convergence in spin-dependent relativistic calculations. In Chemical physics letters. ISSN 0009-2614, 2016, vol. 657, pp. 65-71.
NAKAJIMA, Yuya - SEINO, Junji - NAKAI, Hiromi. Implementation of analytical energy gradient of spin-dependent general hartree-fock method based on the infinite-order Douglas-Kroll-Hess relativistic hamiltonian with local unitary transformation. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 5, pp. 2181-2190.
JAEGER, Benjamin - HELLMANN, Robert - BICH, Eckard - VOGEL, Eckhard. State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 144, no. 11.
SILENKO, Alexander J. General properties of the Foldy-Wouthuysen transformation and applicability of the corrected original Foldy-Wouthuysen method. In Physical review A. ISSN 2469-9926, 2016, vol. 93, no. 2.
RUSAKOVA, Irina L. - RUSAKOV, Yurii Yu - KRIVDIN, Leonid B. Theoretical grounds of relativistic methods for calculation of spin spin coupling constants in nuclear magnetic resonance spectra. In Russian chemical reviews. ISSN 0036-021X, 2016, vol. 85, no. 4, pp. 356-426.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
Názov Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties Súbež.n. Zahrnutie spriemernených spin-orbitálnych efektov nad dvojkompoentnými spinormi: pilotné výpočty atómových a molekulových vlastností Aut.údaje Miroslav Iliaš ... [et al.] Autor Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Spoluautori Kellö Vladimír (20%)
Visscher Lucas (20%)
Schimmelpfennig Berndt
Zdroj.dok. The Journal of Chemical Physics. Vol. 115, no. 21 (2001), pp. 9667-9674. - New York : American Institute of Physics, 2001 Kľúč.slová mean-field spin-orbit effects two-component spinors molecular properties Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Anotácia Relativity is accounted for by Douglas–Kroll transformed one-electron operators: scalar (spin-free) and so called mean-field spin–orbit terms. The interelectronic interaction is represented by the nonrelativistic Coulomb operator. Kategória publikačnej činnosti ADC Číslo archívnej kópie 22448 Kategória ohlasu TU, Zheyan - WANG, Fan - LI, Xiangyuan. Equation-of-motion coupled-cluster method for ionized states with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 136, no. 17, article no. 174102.
NAKAJIMA, Takahito - HIRAO, Kimihiko. The Douglas-Kroll-Hess approach. In Chemical reviews. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 385-402.
ZOU, Wenli - FILATOV, Michael - CREMER, Dieter. An improved algorithm for the normalized elimination of the small-component method. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 130, no. 4-6, pp. 633-644.
HERMANN, Andreas - FURTHMUELLER, Juergen - GAEGGELER, Heinz W. - SCHWERDTFEGER, Peter. Spin-orbit effects in structural and electronic properties for the solid state of the group-14 elements from carbon to superheavy element 114. In Physical review B. ISSN 1098-0121, 2010, vol. 82, no. 15, article no. 155116.
ZENG, Tao - FEDOROV, Dmitri G. - KLOBUKOWSKI, Mariusz. Multireference study of spin-orbit coupling in the hydrides of the 6p-block elements using the model core potential method. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 7, article no. 074102.
KNECHT, Stefan - JENSEN, Hans Jorgen Aa - FLEIG, Timo. Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 1, article no. 014108.
DOLG, Michael - CAO, Xiaoyan. Accurate relativistic small-core pseudopotentials for actinides. Energy adjustment for uranium and first applications to uranium hydride. In Journal of physical chemistry A. ISSN 1089-5639, 2009, vol. 113, no. 45, pp. 12573-12581.
WANG, Fan - GAUSS, Juergen. Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 131, no. 16, article no. 164113.
PERNPOINTNER, Markus - HASHMI, A. Stephen K. Fully relativistic, comparative investigation of gold and platinum alkyne complexes of relevance for the catalysis of nucleophilic additions to alkynes. In Journal of chemical theory and computation. ISSN 1549-9618, 2009, vol. 5, no. 10, pp. 2717-2725.
CHIODO, Sandro G. - RUSSO, Nino. One-electron spin-orbit contribution by effective nuclear charges. In Journal of computational chemistry. ISSN 0192-8651, 2009, vol. 30, no. 5, pp. 832-839.
WANG, Fan - GAUSS, Juergen. Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 129, no. 17, article no. 174110.
WANG, Fan - GAUSS, Juergen - VAN WUELLEN, Christoph. Closed-shell coupled-cluster theory with spin-orbit coupling. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 129, no. 6, article no. 064113.
CHIODO, Sandro - RUSSO, Nino. Determination of spin-orbit coupling contributions in the framework of density functional theory. In Journal of computational chemistry. ISSN 0192-8651, 2008, vol. 29, no. 6, pp. 912-920.
PERALTA, J. E. - SCUSERIA, G. E. Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects. In Journal of chemical physics. ISSN 0021-9606, 2004, vol. 120, no. 13, pp. 5875-5881.
WANG, F. - LI, L. M. - LIU, W. J. A scheme for jointed two component-scalar relativistic density functional calculations of systems containing heavy elements. In Chemical journal of Chinese Universities-Chinese. ISSN 0251-0790, 2004, vol. 25, no. 2, pp. 299-303.
MATSUNAGA, N. - KOSEKI, S. - LIPKOWITZ, K. B. et al. Modeling of spin-forbidden reactions. In Reviews in computational chemistry. New York : WILEY, 2004. ISBN 0-471-44525-8, pp. 101-152.
RETEGAN, Marius - COX, Nicholas - PANTAZIS, Dimitrios A. - NEESE, Frank. A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes. In Inorganic chemistry. ISSN 0020-1669, 2014, vol. 53, no. 21, pp. 11785-11793.
KNECHT, Stefan - LEGEZA, Oers - REIHER, Markus. Communication : four-component density matrix renormalization group. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 4, article no. D41101.
MILNE, Bruce F. Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes. In Dalton transactions. ISSN 1477-9226, 2014, vol. 43, no. 17, pp. 6333-6338.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný