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2004
Mark Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
Roos, Björn ^LU ; Veryazov, Valera ^LU and Widmark, Per-Olof ^LU (2004) In Theoretical Chemistry Accounts 111(2-6). p.345-351
- Contribution to journal › Article
Mark Main group atoms and dimers studied with a new relativistic ANO basis set
Roos, Björn ^LU ; Lindh, Roland ^LU ; Malmqvist, Per-Åke ^LU ; Veryazov, Valera ^LU and Widmark, Per-Olof ^LU (2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(15). p.2851-2858
- Contribution to journal › Article
Mark 2MOLCAS as a development platform for quantum chemistry software
Veryazov, Valera ^LU ; Widmark, Per-Olof ^LU ; Serrano-Andres, Luis ; Lindh, Roland ^LU and Roos, Björn ^LU (2004) In International Journal of Quantum Chemistry 100(4). p.626-635
- Contribution to journal › Article
2003
Mark The ground state and electronic spectrum of CUO - a mystery.
Roos, Björn ^LU ; Widmark, Per-Olof ^LU and Gagliardi, L (2003) In Faraday Discussions 124. p.57-62
- Contribution to journal › Article
Mark Molcas programmer’s guide
Krogh, Jesper Wisborg ^LU ; Lindh, Roland ^LU ; Malmqvist, Per-Åke ^LU ; Roos, Björn ^LU ; Veryazov, Valera ^LU and Widmark, Per-Olof ^LU (2003)
- Book/Report › Report
Mark Molcas: a program package for computational chemistry.
Karlström, Gunnar ^LU ; Lindh, Roland ^LU ; Malmqvist, Per-Åke ^LU ; Roos, Björn ^LU ; Ryde, Ulf ^LU ; Veryazov, Valera ^LU ; Widmark, Per-Olof ^LU ; Cossi, M ; Schimmelpfennig, B and Neogrady, P , et al. (2003) Symposium on Software Development for Process and Materials Disign In Computational Materials Science 28(2). p.222-239
- Contribution to journal › Article
2002
Mark The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level
Stalring, L ; Schutz, M ; Lindh, Roland ^LU ; Karlström, Gunnar ^LU and Widmark, Per-Olof ^LU (2002) In Molecular Physics 100(21). p.3389-3399
- Contribution to journal › Article
Mark Theoretical study of the unusual potential energy curve of the A (1)Sigma(+) state of AgH
Witek, HA ; Fedorov, DG ; Hirao, K ; Viel, A and Widmark, Per-Olof ^LU (2002) In Journal of Chemical Physics 116(19). p.8396-8406
- Contribution to journal › Article
1994
Mark Conformational Properties and Apparent Dissociation Constants of Titrating Polyelectrolytes: Monte Carlo Simulation and Scaling Arguments
Ullner, Magnus ^LU ; Jönsson, Bo ^LU and Widmark, Per-Olof ^LU (1994) In Journal of Chemical Physics 100(4). p.3365-3366
- Contribution to journal › Article

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