New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3 von Roos, Björn O, Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof, Borin, Antonio Carlos

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Reaching the Maximum Multiplicity of the Covalent Chemical Bond von Roos, Björn O., Borin, Antonio C., Gagliardi, Laura

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Software News and Update MOLCAS 7: The Next Generation von Aquilante, Francesco, de Vico, Luca, Ferré, Nicolas, Ghigo, Giovanni, Malmqvist, Per-Åke, Neogrády, Pavel, Pedersen, Thomas Bondo, Pitonak, Michal, Reiher, Markus, Roos, Bjorn O., Serrano-Andrés, Luis, Urban, Miroslav, Veryazov, Valera, Lindh, Roland

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How to select active space for multiconfigurational quantum chemistry? von Veryazov, Valera, Malmqvist, Per Åke, Roos, Björn O.

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New Relativistic ANO Basis Sets for Transition Metal Atoms von Roos, Björn O, Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof

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Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole von Roos, Björn O, Veryazov, Valera, Conradie, Jeanet, Taylor, Peter R, Ghosh, Abhik

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Performance of density functionals for first row transition metal systems von Jensen, Kasper P., Roos, Björn O., Ryde, Ulf

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Multiconfigurational quantum chemical methods for molecular systems containing actinides von Gagliardi, Laura, Roos, Björn O

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Bond Length and Bond Order in One of the Shortest Cr−Cr Bonds von La Macchia, Giovanni, Aquilante, Francesco, Veryazov, Valera, Roos, Björn O, Gagliardi, Laura

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Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set von Roos, Björn O, Lindh, Roland, Malmqvist, Per-Åke, Veryazov, Valera, Widmark, Per-Olof

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A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry von Brynda, Marcin, Gagliardi, Laura, Widmark, Per-Olof, Power, Philip P., Roos, Björn O.

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Exploring the Actinide−Actinide Bond:  Theoretical Studies of the Chemical Bond in Ac 2 , Th 2 , Pa 2 , and U 2 von Roos, Björn O., Malmqvist, Per-Åke, Gagliardi, Laura

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A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) von Ghigo, Giovanni, Roos, Björn O., Malmqvist, Per-Åke

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Calculations and Matrix Infrared Spectra of Terminal Borylene Complexes FBMF2 von Wang, Xuefeng, Roos, Björn O., Andrews, Lester

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MOLCAS: a program package for computational chemistry von Karlström, Gunnar, Lindh, Roland, Malmqvist, Per-Åke, Roos, Björn O, Ryde, Ulf, Veryazov, Valera, Widmark, Per-Olof, Cossi, Maurizio, Schimmelpfennig, Bernd, Neogrady, Pavel, Seijo, Luis

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Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co III (diiminato)(NPh) von Aquilante, Francesco, Malmqvist, Per-Åke, Pedersen, Thomas Bondo, Ghosh, Abhik, Roos, Björn Olof

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Quantum chemical calculations show that the uranium molecule U 2 has a quintuple bond von Gagliardi, Laura, Roos, Björn O

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The restricted active space (RAS) state interaction approach with spin–orbit coupling von Malmqvist, Per Åke, Roos, Björn O., Schimmelpfennig, Bernd

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Relativistic quantum chemistry: the multiconfigurational approach von ROOS, Björn O, MALMQVIST, Per-Ake

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The Coordination of Uranyl in Water:  A Combined Quantum Chemical and Molecular Simulation Study von Hagberg, Daniel, Karlström, Gunnar, Roos, Björn O, Gagliardi, Laura

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