The DIRAC code for relativistic molecular calculations T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of chemical physics 152 (20), 2020
324 2020 The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction T Fleig, J Olsen, CM Marian
The Journal of Chemical Physics 114 (11), 4775-4790, 2001
193 2001 The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2 … T Fleig, J Olsen, L Visscher
The Journal of chemical physics 119 (6), 2963-2971, 2003
190 2003 The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent … T Fleig, HJA Jensen, J Olsen, L Visscher
The Journal of chemical physics 124 (10), 2006
143 2006 Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine M Etinski, T Fleig, CM Marian
The Journal of Physical Chemistry A 113 (43), 11809-11816, 2009
134 2009 Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level T Fleig, S Knecht, C Hättig
The Journal of Physical Chemistry A 111 (25), 5482-5491, 2007
125 2007 Large-scale parallel configuration interaction. II. Two-and four-component double-group general active space implementation with application to BiH S Knecht, HJA Jensen, T Fleig
The Journal of chemical physics 132 (1), 2010
124 2010 Invited review: Relativistic wave-function based electron correlation methods T Fleig
Chemical Physics 395, 2-15, 2012
122 2012 Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations F Neese, A Wolf, T Fleig, M Reiher, BA Hess
The Journal of chemical physics 122 (20), 2005
114 2005 A direct relativistic four-component multiconfiguration self-consistent-field method for molecules J Thyssen, T Fleig, HJA Jensen
The Journal of chemical physics 129 (3), 2008
107 2008 Electron electric dipole moment and hyperfine interaction constants for ThO T Fleig, MK Nayak
Journal of Molecular Spectroscopy 300, 16-21, 2014
85 2014 A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr T Fleig, LK Sørensen, J Olsen
Theoretical Chemistry Accounts 118 (2), 347-356, 2007
75 2007 Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+ S Knecht, HJA Jensen, T Fleig
The Journal of chemical physics 128 (1), 2008
73 2008 T Fleig
Physical Review A 96 (4), 040502, 2017
69 2017 In search of discrete symmetry violations beyond the standard model: Thorium monoxide reloaded M Denis, T Fleig
The Journal of Chemical Physics 145 (21), 2016
69 2016 Electric dipole moments and the search for new physics R Alarcon, J Alexander, V Anastassopoulos, T Aoki, R Baartman, ...
https://arxiv.org/abs/2203.08103, 2022
68 2022 Four-component relativistic coupled cluster and configuration interaction calculations on the ground and excited states of the RbYb molecule LK Sørensen, S Knecht, T Fleig, CM Marian
The Journal of Physical Chemistry A 113 (45), 12607-12614, 2009
60 2009 Electric dipole polarizabilities of the halogen atoms in T Fleig, AJ Sadlej
Physical Review A 65 (3), 032506, 2002
60 2002 Electron electric-dipole-moment interaction constant for HfF T Fleig, MK Nayak
Physical Review A—Atomic, Molecular, and Optical Physics 88 (3), 032514, 2013
58 2013 Theoretical study on ThF+, a prospective system in search of time-reversal violation M Denis, MS Nørby, HJA Jensen, ASP Gomes, MK Nayak, S Knecht, ...
New Journal of Physics 17 (4), 043005, 2015
55 2015 
Jeppe OlsenEmail confirmado em chem.au.dk
