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Björn O. Roos

Publications by Year

Research Areas

Advanced Chemical Physics Studies, Photochemistry and Electron Transfer Studies, Spectroscopy and Quantum Chemical Studies, Atomic and Molecular Physics, Molecular Junctions and Nanostructures

Most-Cited Works

→ A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach(1980)3,922 cited
→ Second-order perturbation theory with a complete active space self-consistent field reference function(1992)3,836 cited
→ MOLCAS: a program package for computational chemistry(2003)1,742 cited
→ The Complete Active Space Self‐Consistent Field Method and its Applications in Electronic Structure Calculations(1987)1,557 cited
→ MOLCAS 7: The Next Generation(2009)1,541 cited
→ The multi-state CASPT2 method(1998)1,523 cited
→ Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set(2003)1,494 cited

→ The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule(1981)1,193 cited

→ The restricted active space (RAS) state interaction approach with spin–orbit coupling(2002)1,162 cited

→ New Relativistic ANO Basis Sets for Transition Metal Atoms(2005)1,095 cited