O
Odd Gropen
Researcher at University of Tromsø
Publications - 88
Citations - 3345
Odd Gropen is an academic researcher from University of Tromsø. The author has contributed to research in topics: Ab initio & Ab initio quantum chemistry methods. The author has an hindex of 27, co-authored 88 publications receiving 3190 citations. Previous affiliations of Odd Gropen include Stockholm University.
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A mean-field spin-orbit method applicable to correlated wavefunctions
TL;DR: In this article, an effective one-electron spin-orbit Hamiltonian was devised in a well defined series of approximations by averaging the twoelectron contributions to the spinorbit matrix element over the valence shell.
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Structure of Uranium(VI) in Strong Alkaline Solutions. A Combined Theoretical and Experimental Investigation
Ulf Wahlgren,H. Moll,Ingmar Grenthe,Bernd Schimmelpfennig,L. Maron,Valérie Vallet,Odd Gropen +6 more
TL;DR: In this paper, the structures of the UO2(aq)2+ ion and of the uranium(VI) hydroxide complex(es) formed in strongly alkaline solution have been investigated theoretically using molecular-orbital based quantum chemical methods, and experimentally using EXAFS methodology.
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Principles of direct 4-component relativistic SCF: application to caesium auride
TL;DR: A theory of 4-component direct SCF calculations using a quaternion formulation of the Dirac-Fock equations is presented in this article, where screening of integral batches is supplemented with screening on individual integrals and with separate screening of Coulomb and exchange contributions to Fock matrix.
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Effective core potential calculations using frozen orbitals. Applications to transition metals
TL;DR: In this paper, the effective core potential (ECP) method was modified to include frozen orbitals in order to improve the description of the outer core-valence interactions, and applications are made to the Sc, Ni and Pd atoms and several compounds containing these.
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Effective core potential parameters for first‐ and second‐row atoms
TL;DR: In this paper, an improved effective core potential (ECP) technique is described and used to give ECP parameters for the atoms of the first two rows of the periodic table, which results in CPU time reductions of the order of 50% in addition to reduced disk storage.