B
B. Roos
Researcher at Stockholm University
Publications - 31
Citations - 2559
B. Roos is an academic researcher from Stockholm University. The author has contributed to research in topics: Configuration interaction & Ab initio. The author has an hindex of 20, co-authored 31 publications receiving 2542 citations.
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A new method for large-scale Cl calculations
TL;DR: In this paper, a new method for obtaining the coefficients in a large Cl expansion is proposed, where the expansion coefficients are obtained directly from the list of two-electron integrals by means of an iterative procedure.
Journal ArticleDOI
Gaussian basis sets for the first and second row atoms
B. Roos,Per E. M. Siegbahn +1 more
TL;DR: In this paper, Gaussian basis sets for first row atoms of 7 s-type and 3 p-type functions with optimized exponents are reported for second row atoms with 10 s -type and 6 p -type functions.
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Polarization Functions for First and Second Row Atoms in Gaussian Type MO-SCF Calculations
B. Roos,Per E. M. Siegbahn +1 more
TL;DR: A series of MO-SCF calculations, using a basis of Gaussian type functions, has been made in order to study the importance and size of polarization functions for first and second row atoms as discussed by the authors.
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SCF-CI studies of correlation effects on hydrogen bonding and ion hydration
TL;DR: In this article, the authors extended the single-determinant Hartree-Fock studies on the equilibrium structures and stabilities of H2 O, H3 O+ as well as of the monohydrated ionic systems Li+ · H2O, F− · H 2 O and the hydrogen bonded water dimer, H2 o · HOH, by large scale configuration interaction calculations including all the possible single and double excitations arising from the canonical set of Hartree Fock molecular orbitals.
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Gaussian basis sets for molecular wavefunctions containing third-row atoms
B. Roos,A. Veillard,G. Vinot +2 more
TL;DR: A Gaussian basis set consisting of 12s-type, 6p-type and 4d-type functions has been optimized for the third row atoms, together with a 9s, 5p, 3d set for the corresponding dipositive ion as mentioned in this paper.