caa a22 4500 465818692 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19900901xx s 000 0 eng 10.1007/BF01120130 doi (NATIONALLICENCE)springer-10.1007/BF01120130 Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions [Elektronische Daten] I. First row atoms [Per-Olof Widmark, Per-Åke Malmqvist, Björn Roos] Summary: Generally contracted basis sets for first row atoms have been constructed using the Atomic Natural Orbital (ANO) approach, with modifications for allowing symmetry breaking and state averaging. The ANOs are constructed by averaging over several atomic states, positive and negative ions, and atoms in an external electric field. The contracted basis sets give virtually identical results as the corresponding uncontracted sets for the atomic properties, which they have been designed to reproduce. The design objective has been to describe the ionization potential, the electron affinity, and the polarizability as accurately as possible. The result is a set of well-balanced basis sets for molecular calculations. The starting primitive sets are 8s4p3d for hydrogen, 9s4p3d for helium, and 14s9p4d3f for the heavier first row atoms. Springer-Verlag, 1990 Atomic natural orbitals nationallicence Basis sets nationallicence General contraction nationallicence Widmark Per-Olof IBM Sweden, P.O.B. 4104, S-203 12, Malmö, Sweden aut Malmqvist Per-Åke Department of Theoretical Chemistry, Chemical Centre, P.O.B. 124, S-221 00, Lund, Sweden aut Roos Björn Department of Theoretical Chemistry, Chemical Centre, P.O.B. 124, S-221 00, Lund, Sweden aut Theoretica chimica acta Springer-Verlag 77/5(1990-09-01), 291-306 0040-5744 77:5<291 1990 77 214 https://doi.org/10.1007/BF01120130 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01120130 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Widmark Per-Olof IBM Sweden, P.O.B. 4104, S-203 12, Malmö, Sweden aut NATIONALLICENCE 700 1- Malmqvist Per-Åke Department of Theoretical Chemistry, Chemical Centre, P.O.B. 124, S-221 00, Lund, Sweden aut NATIONALLICENCE 700 1- Roos Björn Department of Theoretical Chemistry, Chemical Centre, P.O.B. 124, S-221 00, Lund, Sweden aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 77/5(1990-09-01), 291-306 0040-5744 77:5<291 1990 77 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence SWISSBIB 465818692 BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer