Analytic UHF-CCSD(T) second derivatives: implementation and application to the calculation of the vibration-rotation interaction constants of NCO and NCS Péter G. SzalayJürgen GaussJohn F. Stanton Regular article Pages: 5 - 11
The unrestricted natural orbital-restricted active space method: methodology and implementation Pawel M. KozlowskiPeter Pulay Regular article Pages: 12 - 20
Reaction path following by quadratic steepest descent Frank EckertHans-Joachim Werner Regular article Pages: 21 - 30
Generalization of the nonlocal resonance model for low-energy electron collisions with hydrogen halides: the variable threshold exponent J. HoráčekM. ČížekW. Domcke Regular article Pages: 31 - 35
Diatomic potential well depths from analyses of high-resolution electron energy spectra for autoionizing collision complexes H. HotopT. E. RothA. J. Yencha Regular article Pages: 36 - 50
Spin-orbit and spin-spin couplings in He2 and He2− N. BjerreA. O. MitrushenkovP. Rosmus Regular article Pages: 51 - 59
Possible long-lived quartet resonance states of CO− A. DreuwT. SommerfeldL. S. Cederbaum Regular article Pages: 60 - 64
Dissociative recombination of HeH+. I. Rovibrational spectrum of HeH Rydberg states Wolfgang P. KraemerPer-Åke Malmqvist Regular article Pages: 65 - 77
Static electric properties of LiH: explicitly correlated coupled cluster calculations Daniel TunegaJozef Noga Regular article Pages: 78 - 84
Toward spectroscopic accuracy of ab initio calculations of vibrational frequencies and related quantities: a case study of the HF molecule H. MüllerR. FrankeW. Kutzelnigg Regular article Pages: 85 - 102
Core-valence correlation effects for molecules containing first-row atoms. Accurate results using effective core polarization potentials Andreas NicklassKirk A. Peterson Regular article Pages: 103 - 111
Theoretical treatment of predissociation of the CO (3sσ) B and (3pσ) C1Σ+ Rydberg states based on a rigorous adiabatic representation Yan LiRobert J. BuenkerGerhard Hirsch Regular article Pages: 112 - 116
Calculation of ground- and excited-state potential energy curves for barium-rare gas complexes in a pseudopotential approach E. CzuchajF. RebentrostH. Preuss Regular article Pages: 117 - 123
Pseudopotential study of the ground and excited states of Yb2 Yixuan WangMichael Dolg Regular article Pages: 124 - 133
A theoretical study of the acetylide anion, HCC− Mirjana MladenovićPeter BotschwinaStuart Carter Regular article Pages: 134 - 146
Periodic orbits and vibrational wave functions for DCP: nonlinear resonances in isotopically substituted molecules Stavros C. FarantosChristian BeckReinhard Schinke Regular article Pages: 147 - 153
Quenching of Li (2P) by H2: potential energy surfaces, conical intersection seam, and diabatic bases Eugene S. KryachkoDavid R. Yarkony Regular article Pages: 154 - 170
Excited states of acetylene: a CASPT2 study Karsten MalschRupert RebentischGeorg Hohlneicher Regular article Pages: 171 - 182
Anharmonic force field and spectroscopic constants of silene: an ab initio study Jürgen BreidungWalter Thiel Regular article Pages: 183 - 190
Extensions and tests of “multimode”: a code to obtain accurate vibration/rotation energies of many-mode molecules Stuart CarterJoel M. BowmanNicholas C. Handy Regular article Pages: 191 - 198
Geminate recombination processes induced by rare gas collisions with predissociating NaI molecules prepared by femtosecond excitation H. DietzV. Engel Regular article Pages: 199 - 203
Ab initio quantum dynamical study of the vinylidene-acetylene isomerization R. SchorkH. Köppel Regular article Pages: 204 - 211
Ab initio quantum chemical study of the formation, decomposition and isomerization of the formaldiminoxy radical (CH2NO): comparison of the Gaussian-2 and CASPT2 techniques in the calculation of potential energy surfaces Warwick A. ShapleyGeorge B. Bacskay Regular article Pages: 212 - 221
Modern valence-bond description of chemical reaction mechanisms: the 1,3-dipolar addition of fulminic acid to ethyne Peter B. KaradakovDavid L. CooperJoseph Gerratt Regular article Pages: 222 - 229
Dispersion coefficients for first hyperpolarizabilities using coupled cluster quadratic response theory Christof HättigPoul Jørgensen Regular article Pages: 230 - 240
Ab initio correlation corrections to the Hartree-Fock quasi band-structure of periodic systems employing Wannier-type orbitals Martin AlbrechtPeter ReinhardtJean-Paul Malrieu Regular article Pages: 241 - 252
Choosing GTO basis sets for periodic HF calculations Armin GrüneichBernd A. Heß Regular article Pages: 253 - 263
