Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 88 Number 1 1994 Werner Kutzelnigg honorary issue, part 2 M. Horn, P. Botschwina, J. Fluegge A theoretical investigation of NC_3NC 1 J. Jenderek, C. M. Marian The performance of energy extrapolation procedures in truncated averaged coupled-pair functionals 13 C. H. Hu, M. Shen, H. F. Schaefer III Is dodecahedral P_20 special? 29 J. Wang, V. H. Smith Jr. Statistical electron correlation-coefficients and -holes in molecules 35 D. Cremer, Z. He Analysis of coupled cluster methods. IV. Size-extensive quadratic CI methods - quadratic CI with triple and quadruple excitations 47 M.Jungen Algorithm for the four-index transformation of primitive molecular integrals stored in triples 69 V. G. Zakrzewski, W. von Niessen Structures, stabilities and adiabatic ionization and electron affinity energies of small sulfur clusters S_3-S_5 75 Announcements 97 Indexed in Current Contents TCHAAM 88 (1) 1-98 March 1994 Printed on acid-free paper ------------------------------------------------------------ Theor Chim Acta (1994) 88:97/98 Springer-Verlag 1994 Announcements International Discussion Meeting of the Deutsche Bunsengesellschaft fuer Physikalische Chemie Molecular Spectroscopy and Molecular Dynamics - Theory and Experiment Grainau, Oberbayern, Hotel am Badersee 28 August to 1 September 1994 An International Conference sponsored by The Deutsche Forschungsgemeinschaft organized by W. Kutzelnigg, Lehrstuhl fuer Theoretische Chemie, Universitaet Bochum, M. Quack, Laboratorium fuer Physikalische Chemie, ETH Zuerich The conference aims at bringing together theoreticians and experimentalists interested in the dynamics of molecules as derived from molecular spectroscopy in order to discuss problems of particular current interest. Exciting new developments in experiments on high resolution molecular spectra and their analysis as well as new theoretical developments in the calculation of such spectra and the related time independent and time dependent quantum dynamics of molecules have lead to new answers but also new questions in the field of intramolecular kinetics, molecular reaction dynamics, molecular chaos, and statistical mechanis. The current Status of the field will be assessed with particular stress on fundamental aspects and new directions will be sought for. The meeting allows for invited lectures, contributed lectures and poster sessions. All sessions will be plenary. Interested participants should contact: Prof. Dr. Martin Quack, Laboratorium fuer Physikalische Chemie, ETH Zuerich Zentrum, CH-8092 Zuerich, Switzerland --------------------------------------------------------- Theor Chim Acta (1994) 88:97/98 Springer-Verlag 1994 Announcements Electronic Structure Methods for Truly Large Systems: Moving the Frontiers in Quantum Chemistry Braunlage (Harz), Germany August 1-7, 1994 Sponsored by: Deutsche Forschungsgemeinschaft Ministerium fuer Wissenschaft und Kultur des Landes Niedersachsen Directors: K. Jug (Germany), M. C. Zerner (USA) Advisory Committee: G. Pacchioni (Italy), N. Roesch (Germany), R.D. Salahub (Canada) The major goal of the workshop is to get together leading experts in quantum chemistry on ab inito, density functional, semiempirical and hybrid methods to report and discuss recent progress in methodology and application suitable for very large systems. Participation will be limited to about 60 invited participants. The program will include invited lectures (35 minutes plus 10 minutes discussion), invited posters and a panel discussion on the future of quantum chemistry. The program will cover the following areas: basic formalism, organic and inorganic compounds, biomolecules, clusters, solids. Correspondence to: Prof. K. Jug, Theoretische Chemie, Universitaet Hannover, Am Kleinen Felde 30, D-30167 Hannover, Germany, Phone: 0511/762- 5445, Fax: 0511/762-5939, Email: Jug@Theo.Chemie.Uni- Hannover.D400.DE Prof. M.C. Zerner, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA, Phone: 0943920541, Fax: 9043928758, Email: Zerner@qtp.ufl.edu ---------------------------------------------------------- Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 88 Number 2 1994 R. Acevedo, T. Meruane, E. Cortes, S.O. Vasquez, C.D. Flint Vibronic intensities in centrosymmetric lanthanide complex ions. 1. A combined crystal field-ligand polarisation approach 99 A.-M. Sapse, D.S. Sapse, D.C. Jain An ab initio study of the attack of a nitrosoiminium ion on formamide as a model fo rDNA bases 111 A. Laforgue, P. Guerin, S. Roszak Determination of the correlation effects in molecules using the complete error potential 117 F. Wang, E.I. von Nagy-Felsobuki Ab initio calculations of the rotationally resolved infrared spectrum of KNa_2^+ 131 2 J.E. Perez, H.H. Cuenya, R.H. Contreras, F.S. Ortiz, H.Grinberg, M.C. Ruiz de Azua, C.G. Giribet Expansion of atomic orbital products in terms of a complete function set 147 Indexed in Current Contents TCHAAM 88 (2) 99-168 April 1994 --------------------------------------------------------------- Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 88 Number 3 1994 Werner Kutzelnigg honorary issue, part 3 K. T. Tang, J. P. Toennies, C. L. Yiu The perturbation calculation of van der Waals potentials 169 P. Chandra, B.A. Hess A finite-nucleus model for relativistic electronic structure calculations using a Douglas-Kroll-transformed Hamiltonian 183 W. Meyer, L. Frommhold Long-range interactions in H-He: ab initio potential, hyperfine pressure shift and collision-induced absorption in the infrared 201 R. Jaquet Ab initio investigations of the bound rovibrational levels of NeH^+_2, NeHD^+, and NeD^+_2 217 P. Hobza, R. Zahradnik, B. A. Hess, Jr., J. G. Radziszewski Ab initio calculations on the o-benzyne-Ar and o-benzyne-CO complexes 233 P. Durand, J. Savrda, I. Paidarova Convergence studies in quantum perturbation theory 243 L. S. Cederbaum, P. Winkler Dilatation transformation and sum rules for general potentials including self-consistent field potentials 257 Announcements 271 lndexed in Current Contents TCHAAM 88(3)169-272 May1994 Printed on acid-free paper --------------------------------------------------------------- Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 88 Number 4 1994 T. Koga, H. Tatewaki, A. J. Thakkar Double even tempering of orbital exponents: Application to Roothaan-Hartree-Fock calculations for He through Xe in Slater-type basis sets 273 M. Rerat, D. Liotard, J. M. Robine Topological complexity of potential surfaces and application to C_2H_2 molecule 285 C. Munoz-Caro, A. Nino, D. C. Moule On the origin of the barriers and the structures of acetaldehyde in its ground and first singlet excited state 299 M.P. Melrose, M. Chauhan, F. Khan Theories of binding in H_2^+ 311 J. Mestres, M. Duran, J. Bertran Ab initio electronic analysis of the hydride transfer in the [CH_3-H-CH_3]^+ system 325 lndexed in Current Contents TCHAAM 88 (4) 273-338 June 1994 Printed on acid-free paper ----------------------------------------------------------- Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 88 Number 5 1994 V.A. Rassolov, D.M.Chipman Lithium atom spin density from the Hiller-Sucher-Feinberg identity 339 S.P.A.Sauer, I.Paidarova, J.Oddershede Correlated and gauge origin indenpendent calculations of magnetic properties. II. Shielding constants of simple singly bonded molecules 351 J.C.Greer Constrained mechanics for the dynamical simulated annealing of Coulomb systems 363 T.Zhou, A.Liu Optimal group symmetric localized molecular orbitals 375 M.D.Prasad On the calculation of expectation values and transition matrix elements by coupled cluster method 383 C.-G.Zhan, S.-Y.Ye, C.-J.Zhang, J.Wan Ab initio calculation of maximum bond order hybrid orbitals 389 P.Karafiloglou, G.Kapsomenos Simultaneous presence of two charges or two spins in a linear polyene. Multi-electron populations in octatetraene from a PPP+(quasi-total) C.I. wave function 395 ----------------------------------------------------------- Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 88 Number 6 1994 P.E.M.Siegbahn Second row transition metal mixed hydride-halide triatomic molecules 413 R.Gonzalez-Luque, M.Merchan, B.O.Roos A theoretical determination of the dissociation energy of the nitric oxide dimer 425 W.H.E.Schwarz, A.Langenbach, L.Birlenbach Density matrices from position and momentum densities 437 L.Visscher, W.C.Nieuwpoort Relativistic and electron correlation effects on the d-d spectrum of transition metal fluorides 447 -----------------------------------------------------------