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The DIRAC code for ...
The DIRAC code for relativistic molecular calculations
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- Saue, Trond (author)
- Université Paul Sabatier
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- Bast, Radovan (author)
- UiT The Arctic University of Norway, Tromsø
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- Gomes, André Severo Pereira (author)
- University of Lille
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- Jensen, Hans Jørgen Aa (author)
- University of Southern Denmark
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- Visscher, Lucas (author)
- Vrije Universiteit Amsterdam
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- Aucar, Ignacio Agustín (author)
- National University of the Northeast (UNNE)
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- Di Remigio, Roberto (author)
- UiT The Arctic University of Norway, Tromsø
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- Dyall, Kenneth G. (author)
- Dirac Solutions
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- Eliav, Ephraim (author)
- Tel-Aviv University
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- Fasshauer, Elke (author)
- Aarhus University
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- Fleig, Timo (author)
- Université Paul Sabatier
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- Halbert, Loïc (author)
- University of Lille
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- Hedegård, Erik Donovan (author)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Helmich-Paris, Benjamin (author)
- Max Planck Institute for Coal Research
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- Iliaš, Miroslav (author)
- Matej Bel University
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- Jacob, Christoph R. (author)
- Technical University of Braunschweig
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- Knecht, Stefan (author)
- ETH Zürich
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- Laerdahl, Jon K. (author)
- Oslo university hospital
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- Vidal, Marta L. (author)
- Technical University of Denmark
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- Nayak, Malaya K. (author)
- Bhabha Atomic Research Centre
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- Olejniczak, Małgorzata (author)
- University of Warsaw
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- Olsen, Jógvan Magnus Haugaard (author)
- UiT The Arctic University of Norway, Tromsø
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- Pernpointner, Markus (author)
- Kybeidos GmbH
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- Senjean, Bruno (author)
- Vrije Universiteit Amsterdam
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- Shee, Avijit (author)
- University of Michigan
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- Sunaga, Ayaki (author)
- Tokyo Metropolitan University
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- van Stralen, Joost N.P. (author)
- Vrije Universiteit Amsterdam
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(creator_code:org_t)
- AIP Publishing, 2020
- 2020
- English 1 s.
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In: The Journal of chemical physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 152:20, s. 204104-204104
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http://dx.doi.org/10...
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Abstract
Subject headings
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- 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. At the self-consistent-field level, a highly original scheme, based on quaternion algebra, is implemented for the treatment of both spatial and time reversal symmetry. DIRAC features a very general module for the calculation of molecular properties that to a large extent may be defined by the user and further analyzed through a powerful visualization module. It allows for the inclusion of environmental effects through three different classes of increasingly sophisticated embedding approaches: the implicit solvation polarizable continuum model, the explicit polarizable embedding model, and the frozen density embedding model.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publication and Content Type
- art (subject category)
- ref (subject category)
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- By the author/editor
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Saue, Trond
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Bast, Radovan
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Gomes, André Sev ...
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Jensen, Hans Jør ...
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Visscher, Lucas
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Aucar, Ignacio A ...
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show more...
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Di Remigio, Robe ...
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Dyall, Kenneth G ...
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Eliav, Ephraim
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Fasshauer, Elke
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Fleig, Timo
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Halbert, Loïc
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Hedegård, Erik D ...
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Helmich-Paris, B ...
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Iliaš, Miroslav
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Jacob, Christoph ...
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Knecht, Stefan
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Laerdahl, Jon K.
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Vidal, Marta L.
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Nayak, Malaya K.
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Olejniczak, Małg ...
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Olsen, Jógvan Ma ...
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Pernpointner, Ma ...
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Senjean, Bruno
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Shee, Avijit
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Sunaga, Ayaki
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van Stralen, Joo ...
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Theoretical Chem ...
- Articles in the publication
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The Journal of c ...
- By the university
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Lund University