Per-Åke Malmqvist

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2004
Mark On the effects of spin-orbit coupling on molecular properties: Dipole moment and polarizability of PbO and spectroscopic constants for the ground and excited states
Roos, Björn ^LU and Malmqvist, Per-Åke ^LU (2004) In Advances in Quantum Chemistry 47. p.37-49
- Contribution to journal › Scientific review
Mark A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
Ghigo, Giovanni ^LU ; Roos, Björn ^LU and Malmqvist, Per-Åke ^LU (2004) In Chemical Physics Letters 396(1-3). p.142-149
- Contribution to journal › Article
Mark Correlation potentials for a multiconfigurational-based density functional theory with exact exchange
Gusarov, Sergey ^LU ; Malmqvist, Per-Åke ^LU ; Lindh, Roland ^LU and Roos, Björn ^LU (2004) In Theoretical Chemistry Accounts 112(2). p.84-94
- Contribution to journal › Article
Mark On the Effects of Spin-Orbit Coupling on Molecular Properties: Dipole Moment and Polarizability of PbO and Spectroscopic Constants for the Ground and Excited States
Roos, Björn ^LU and Malmqvist, Per-Åke ^LU (2004) 47. p.37-37
- Chapter in Book/Report/Conference proceeding › Book chapter
2003
Mark Relativistic and correlated calculations on the ground and excited states of ThO.
Paulovic, J ; Nakajima, T ; Hirao, K ; Lindh, Roland ^LU and Malmqvist, Per-Åke ^LU (2003) In Journal of Chemical Physics 119(2). p.798-805
- Contribution to journal › Article
Mark Heavy element quantum chemistry - the multiconfigurational approach.
Roos, Björn ^LU ; Malmqvist, Per-Åke ^LU and Gagliardi, L (2003)
- Chapter in Book/Report/Conference proceeding › Book chapter
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
Mark Bjorn's top ten
Lindh, Roland ^LU and Malmqvist, Per-Åke ^LU (2003) In Theoretical Chemistry Accounts 110(3). p.115-117
- Contribution to journal › Letter
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
2002
Mark A theoretical study of the 2(1)A(g)
Stalring, J ; Gagliardi, L ; Malmqvist, Per-Åke ^LU and Lindh, Roland ^LU (2002) In Molecular Physics 100(11). p.1791-1796
- Contribution to journal › Article