caa a22 4500 465818714 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19900301xx s 000 0 eng 10.1007/BF01114537 doi (NATIONALLICENCE)springer-10.1007/BF01114537 Energy-adjusted ab initio pseudopotentials for the second and third row transition elements [Elektronische Daten] [D. Andrae, U. Häußermann, M. Dolg, H. Stoll, H. Preuß] Summary: Nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M(Z−28)+-core orbitals of the second row transition elements and the M(Z−60)+-core orbitals of the third row transition elements, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results. Springer-Verlag, 1990 Pseudopotentials nationallicence Spin-orbit operator nationallicence Transition metals nationallicence Andrae D. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Federal Republic of Germany aut Häußermann U. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Federal Republic of Germany aut Dolg M. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Federal Republic of Germany aut Stoll H. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Federal Republic of Germany aut Preuß H. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Federal Republic of Germany aut Theoretica chimica acta Springer-Verlag 77/2(1990-03-01), 123-141 0040-5744 77:2<123 1990 77 214 https://doi.org/10.1007/BF01114537 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01114537 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Andrae D. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Federal Republic of Germany aut NATIONALLICENCE 700 1- Häußermann U. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Federal Republic of Germany aut NATIONALLICENCE 700 1- Dolg M. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Federal Republic of Germany aut NATIONALLICENCE 700 1- Stoll H. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Federal Republic of Germany aut NATIONALLICENCE 700 1- Preuß H. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-7000, Stuttgart 80, Federal Republic of Germany aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 77/2(1990-03-01), 123-141 0040-5744 77:2<123 1990 77 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence SWISSBIB 465818714 BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer