A quantum dynamical study of the photoelectron spectra and the Renner-Teller effect in BrCN and ClCN based on four-component potential energy hypersurfaces

Autor: Tran, V.A., Pernpointner, M.

Publikováno v: In Chemical Physics 15 June 2018 509:151-162

The one-particle Green’s function method in the Dirac–Hartree–Fock framework. I. Second-order valence ionization energies of Ne through Xe.

Autor: Pernpointner, M., Trofimov, A. B.

Publikováno v: Journal of Chemical Physics; 3/1/2004, Vol. 120 Issue 9, p4098-4106, 9p, 7 Charts

The DIRAC code for relativistic molecular calculations.

Autor: Saue T; Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS-Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France., Bast R; Department of Information Technology, UiT The Arctic University of Norway, N-9037 Tromsø, Norway., Gomes ASP; Université de Lille, CNRS, UMR 8523-PhLAM-Physique des Lasers, Atomes et Molécules, F-59000 Lille, France., Jensen HJA; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark., Visscher L; Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, NL-1081HV Amsterdam, The Netherlands., Aucar IA; Instituto de Modelado e Innovación Tecnológica, CONICET, and Departamento de Física-Facultad de Ciencias Exactas y Naturales, UNNE, Avda. Libertad 5460, W3404AAS Corrientes, Argentina., Di Remigio R; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway., Dyall KG; Dirac Solutions, 10527 NW Lost Park Drive, Portland, Oregon 97229, USA., Eliav E; School of Chemistry, Tel Aviv University, Ramat Aviv, Tel Aviv 69978, Israel., Fasshauer E; Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, 8000 Aarhus, Denmark., Fleig T; Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS-Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France., Halbert L; Université de Lille, CNRS, UMR 8523-PhLAM-Physique des Lasers, Atomes et Molécules, F-59000 Lille, France., Hedegård ED; Division of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden., Helmich-Paris B; Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany., Iliaš M; Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovského 40, 974 01 Banská Bystrica, Slovakia., Jacob CR; Technische Universität Braunschweig, Institute of Physical and Theoretical Chemistry, Gaußstr. 17, 38106 Braunschweig, Germany., Knecht S; ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland., Laerdahl JK; Department of Microbiology, Oslo University Hospital, Oslo, Norway., Vidal ML; Department of Chemistry, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Nayak MK; Theoretical Chemistry Section, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India., Olejniczak M; Centre of New Technologies, University of Warsaw, S. Banacha 2c, 02-097 Warsaw, Poland., Olsen JMH; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway., Pernpointner M; Kybeidos GmbH, Heinrich-Fuchs-Str. 94, 69126 Heidelberg, Germany., Senjean B; Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, NL-1081HV Amsterdam, The Netherlands., Shee A; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA., Sunaga A; Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji-city, Tokyo 192-0397, Japan., van Stralen JNP; Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, NL-1081HV Amsterdam, The Netherlands.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 May 29; Vol. 152 (20), pp. 204104.

Parallelization of the Dirac-Fock Package MOLFDIR: A Pathway for the Treatment of Large Relativistic Systems

Autor: Pernpointner, M., de Jong, W. A., Visscher, L., Broer, R.

Publikováno v: Jülich : John von Neumann Institute for Computing, NIC series 2, 50 pp. (2000).
NIC Series Volume 2 : Modern Methods and Algorithms of Quantum Chemistry, Poster Presentations, Johannes Grotendorst (Editor), chapter 50, p. 50, Jülich : John von Neumann Institute for Computing, 2000. ISBN: 3-00-005746-3

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3364::68a394414cad46c4c31503a9834fb9f5
https://juser.fz-juelich.de/record/152445

Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR.

Autor: Pernpointner, M., Visscher, L., de Jong, W. A., Broer, R.

Publikováno v: Journal of Computational Chemistry; Oct2000, Vol. 21 Issue 13, p1176-1186, 11p