Theoretical rotational-vibrational spectra of theX 3 B 1,a 1 A 1 andb 1 B 1 states of NH 2 + G. ChambaudW. GabrielN. Feautrier OriginalPaper Pages: 5 - 17
Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropene Andrzej BarszczewiczMichal JaszuńskiOlav Vahtras OriginalPaper Pages: 19 - 28
Anab initio investigation of Cu2Se and Cu4Se2 Ansgar SchäferChristian HuberReinhart Ahlrichs OriginalPaper Pages: 29 - 40
Effective potentials for spectator groups in molecular systems I. Potential curves and binding energies Malte von ArnimSigrid D. Peyerimhoff OriginalPaper Pages: 41 - 57
Magnetic properties of a molecule in non-uniform magnetic field P. Lazzeretti OriginalPaper Pages: 59 - 73
Relativistic virial theorem for diatomic molecules. Application to H 2 + A. RutkowskiW. H. E. SchwarzR. Kosłowski OriginalPaper Pages: 75 - 87
Ab initio study on the methanol-water cation radical potential energy surface Rudolf BurclPavel Hobza OriginalPaper Pages: 97 - 105
Adding the linked contributions of Triples and Quadruples to a size-consistent Singles and Doubles CI J. Sanchez-MarinD. MaynauJ. P. Malrieu OriginalPaper Pages: 107 - 127
A multi-configuration reference CEPA method based on pair natural orbitals Reinhold FinkVolker Staemmler OriginalPaper Pages: 129 - 145
Møller-Plesset (MP2) perturbation theory for large molecules Marco Häser OriginalPaper Pages: 147 - 173