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2002
Mark A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions
Stålring, Jonna ; Bernhardsson, Anders and Malmqvist, Per-Åke ^LU (2002) In Journal of Chemical Physics 117(3). p.1010-1016
- Contribution to journal › Article
Mark The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
Kongsted, Jacob ^LU ; Osted, A ; Mikkelsen, KV and Christiansen, Ove ^LU (2002) In Molecular Physics 100(11). p.1813-1828
- Contribution to journal › Article
Mark Theoretical study of the lowest B-1(U) states of trans-stilbene
Gagliardi, L ; Orlandi, G ; Molina, Vicent ^LU ; Malmqvist, Per-Åke ^LU and Roos, Björn ^LU (2002) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 106(32). p.7355-7361
- Contribution to journal › Article
Mark The restricted active space (RAS) state interaction approach with spin-orbit coupling
Malmqvist, Per-Åke ^LU ; Roos, Björn ^LU and Schimmelpfennig, B (2002) In Chemical Physics Letters 357(3-4). p.230-240
- Contribution to journal › Article
Mark The axial N-base has minor influence on Co-C bond cleavage in cobalamins
Jensen, Kasper ^LU and Ryde, Ulf ^LU (2002) In Journal of molecular structure. Theochem 585(1). p.239-255
- Contribution to journal › Article
Mark Analysis of the relative stability of cis-urocanic acid in condensed phase. The use of Langevin dipoles
Hermida-Ramon, JM ; Karlström, Gunnar ^LU and Lindh, Roland ^LU (2002) In The Journal of Physical Chemistry Part B 106(28). p.7115-7120
- Contribution to journal › Article
Mark Restrained point-charge models for disaccharides
Sigfridsson, E ; Ryde, Ulf ^LU and Bush, BL (2002) In Journal of Computational Chemistry 23(3). p.351-364
- Contribution to journal › Article
Mark Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study
Serrano-Andres, L ; Pou-Amerigo, R ; Fülscher, Markus P ^LU and Borin, AC (2002) In Journal of Chemical Physics 117(4). p.1649-1659
- Contribution to journal › Article
Mark Electric dipole polarizabilities of the halogen atoms in P-2(1/2) and P-2(3/2) states: Scalar relativistic and two-component configuration-interaction calculations
Fleig, Timo ^LU and Sadlej, AJ (2002) In Physical Review A (Atomic, Molecular and Optical Physics) 65(3).
- Contribution to journal › Article
Mark Quasi diabatic CASSCF state functions
Fülscher, Markus P ^LU and Serrano-Andres, L (2002) Molecular Quantum Mechanics: The Right Answer for the Right Reason. An International Conference in Honour of Professor Ernest R. Davidson 100(6). p.903-909
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding

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