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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2007


Á. Valdés, R. Prosmiti, P. Villarreal, G. Delgado-Barrio and H.-J. Werner
Ab initio potential energy surface and spectrum of the B(3Π) state of the HeI2 complex
externer Link J. Chem. Phys. 126, 204301 (2007)

D. I. G. Bennett, L. J. Butler and H.-J. Werner
Comparing electronic structure predictions for the ground state dissociation of vinoxy radicals
externer Link J. Chem. Phys. 127, 094309 (2007)

A. Mitrushchenkov and H.-J. Werner
Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals
externer Link Mol. Phys. 105, 1239 (2007)

T. Hrenar, H.-J. Werner and G. Rauhut
Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods
externer Link J. Chem. Phys. 126, 134108 (2007)

H.-J. Werner, T. B. Adler and F. R. Manby
General orbital invariant MP2-F12 theory
externer Link J. Chem. Phys. 126, 164102 (2007)

L. Che, Z. Ren, X. Wang, W. Dong, D. Dai, X. Wang, D. H. Zhang, X. Yang, L. Sheng, G. Li, H.-J. Werner, F. Lique and M. H. Alexander
Breakdown of the Born-Oppenheimer approximation in the F + o-D2 -> DF + D reaction
externer Link SCIENCE 317, 1061 (2007)

R. A. Mata and H.J. Werner
Local correlation methods with a natural localized molecular orbital basis
externer Link MOLECULAR PHYSICS 105, 2753 (2007)

G. Li, H.-J. Werner, F. Lique and M. H. Alexander
New ab initio potential energy surfaces for the F + H2 reaction
externer Link J. Chem. Phys. 127, 174302 (2007)

M. E. Harding, J. Gauss, K. Pflüger and H.-J. Werner
High-accuracy extrapolated ab initio thermochemistry of vinyl chloride
externer Link J. Phys. Chem. 111, 13623 (2007)

T. B. Adler, G. Knizia and H.-J. Werner
A simple and efficient CCSD(T)-F12 approximation
externer Link J. Chem. Phys. 127, 221106 (2007)

K.A. Peterson, D. Figgen, M. Dolg and H. Stoll
Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd
externer Link J. Chem. Phys. 126, 124101 (2007)

P. Botschwina, P. Sebald, D. Figgen and H. Stoll
Calculated spectroscopic properties of HgH2
externer Link Mol. Phys. 105, 1193 (2007)

L. Hozoi, U. Birkenheuer, P. Fulde, A. Mitrushchenkov and H. Stoll
Ab initio wave function-based methods for excited states in solids: Correlation corrections to the band structure of ionic oxides
externer Link Phys. Rev. B 76, 085109 (2007)

I.S. Lim, P. Botschwina, R. Oswald, V. Barone, H. Stoll and P. Schwerdtfeger
Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from Kn- NH3 to Frn- NH3 (n = 0, +1)
externer Link J. Chem. Phys. 127, 104313 (2007)

E. Goll, H. Stoll, C. Thierfelder and P. Schwerdtfeger
Improved dipole moments by combining short-range gradient-corrected density-functional theory with long-range wave-function methods
externer Link Phys. Rev. A 76, 032507 (2007)

G. Rauhut
Configuration selection as a route towards efficient vibrational configuration interaction calculations
externer Link J. Chem. Phys. 127, 184109 (2007)

S. Heislbetz, P. Schwerdtfeger and G. Rauhut
Vibrational spectra obtained from high quality potential energy surfaces spanned by low level normal coordinates: application to CHFClI and CDFClI
externer Link Mol. Phys. 105, 1385 (2007)