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| Relativistic electron correlation methods |
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Relativistic GAS Configuration Interaction
![[Deutsch]](../../images/gas_ci_u2.jpg)
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The Kramers-Restricted Configuration Interaction (KR-CI) module has been released with the
latest version of the DIRAC relativistic electronic-structure package (see networks
below).
The relativistic CI program LUCIAREL utilizes Slater determinant expansions
represented by creator strings based on double point group and time-reversal symmetry adapted
one-particle functions (Kramers-paired spinors). Configuration spaces of general excitation
level are constructed by means of the Generalized Active Space (GAS) concept, a generalization
of the Restricted Active Space (RAS) scheme to an arbitrary number of spinor spaces
and
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occupations. The current implementation can treat determinant expansions of up to
roughly  terms.
The program is applied in high-accuracy calculations of spectroscopic (e.g.  , RbYb, or UO  )
and electric properties (e.g.
 ) and used as a CI module in a
Kramers-restricted MCSCF program .
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| Collaboration/Networks |
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Stefan Knecht and Hans Joergen Aagaard Jensen, both at SDU Odense, Denmark
Jeppe Olsen at LCTC Aarhus, Denmark
DIRAC metalaboratory
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Recent Publications
Relativistic String-Based Electron Correlation Methods
Timo Fleig
in: Relativistic Methods for Chemists, Barysz, Maria; Ishikawa, Yasuyuki (Eds.)
Series: Challenges and Advances in Computational Chemistry and Physics, Vol. 10 (2010) 407-449
Large-Scale Parallel Configuration Interaction. II. Two- and four-component double-group general active space
implementation with application to BiH
Stefan Knecht, Hans Jørgen Aa. Jensen, and Timo Fleig
J Chem Phys 132 (2010) 014108
Large-Scale Parallel Configuration Interaction. I. Non-Relativistic and Scalar-Relativistic General Active
Space Implementation with Application to (Rb-Ba)+
Stefan Knecht, Hans Jørgen Aa. Jensen, Timo Fleig
J Chem Phys 128,1 (2008) 014108 Available online January 7, 2008
The Generalized Active Space Concept for the Relativistic Treatment of Electron
Correlation III: Large-scale configuration interaction and multi-configuration
self-consistent field four-component methods with application to UO2
Timo Fleig, Hans Jørgen Aa. Jensen, Jeppe Olsen, Lucas Visscher
J Chem Phys 124,10 (2006) 104106
(View full list)
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| Recent Posters on the Topic |
Stefan Knecht, Hans Jørgen Aagaard Jensen, Timo Fleig
Challenging the Limits of Full CI calculations. Parallelization of the Spin-Orbit Free GAS-CI Program LUCITA.
REHE Conference , March 21- 25, 2007, Domaine Saint-Jacques, Ottrott (France)
Stefan Knecht and Timo Fleig
Using MPI - Parallelization of the Spin-Orbit Free GAS-CI Program LUCITA. Application to the (RbBa)+ molecule ion.
Astrochemistry, Winter School in Theoretical Chemistry, December 11 - 14, 2006, Helsinki (Finnland)
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