==================== Index to Volume 84, 1992 ================= Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 84 Number 1/2 1992 Klaus Ruedenberg honorary issue, part 3 (parts 1 and 2 have already appeared in Theoretica Chimica Acta, Volume 83, issues 1-4, 1992) T. E. Sorensen, W. B. England, D. M. Silver, E. O. Steinborn Quantum field theoretical methods in chemically bonded systems. II. Diagrammatic perturbation theory 1 T. E. Sorensen, W. B. England, D. M. Silver Quantum field theoretical methods in chemically bonded systems. III. BCSLN-HL(N) potential energy curves for the ground states of H_2 LiH, FH and F_2 21 T. E. Sorensen, W. B. England, D. M. Silver Quantum field theoretical methods in chemically bonded systems. IV. Analysis of perturbative energy terms for H_2, LiH, FH and F_2 37 R. Shepard On the global convergence of MCSCF wave function optimization: The method of trigonometric interpolation 55 J. Senekowitsch, S. ONeil, W. Meyer On the bonding in doubly charged diatomics 85 P. J. Knowles, H.-J. Werner Internally contracted multiconfiguration-reference configuration interaction calculations for excited states 95 A. Rutkowski, D. Rutkowski, W. H. E. Schwarz Relativistic perturbation theory of molecular structure 105 M. J. Bearpark, N. C. Handy On the optimisation of exponents of d and f polarisation functions for first row atoms 115 P.Carsky, J. Michl Heavy-atom tunneling in cyclobutadiene: Ab initio calculation of the intensities of a_g Raman lines 125 Book review 135 Announcements 136 Indexed in Current Contents TCHAAM 84 (1/2) 1-136 October 1992 Copyright: Springer-Verlag Berlin Heidelberg 1992 ISSN 0040-5744 --------------------------------------------------------------- Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 84 Number 3 1992 Y. Aoki, A. Irnamura A simple treatment to design NBMO degenerate systems in alternant and non-alternant hydrocarbons 155 J. Bertran, M. F. Ruiz-Lopez, D. Rinaldi, J. L. Rivail Water dimer in liquid water 181 G. J, M. Velders, D. Feil Structure and electron density distribution of the nitrate ion and urea molecule upon protonation 195 I. Papai, A. Goursot, A. St-Amant, D. R. Salahub Molecular structure of mono- and dicarbonyls of rhodium and palladium 217 Z. Zhou, P. K. Chattaraj, R. G. Parr, C. Lee First-order gradient correction for the exchange-energy density functional for atoms 237 G. Maroulis Quadrupole polarizability and hyperpolarizability of carbon monoxide 245 Indexed in Current Contents TCHAAM 84(3)155-254 November1992 Copyright: Springer-Verlag Berlin Heidelberg 1992 ISSN 0040-5744 --------------------------------------------------------------- Theoretica Chimica Acta Volume 84 Number 4/5 1993 Special issue on Parallel Computing in Chemical Physics R. Harrison, R. Bair Introduction: Parallel Computing in Chemical Physics 255 R. J. Allan Towards a portable environment for FORTRAN applications on parallel computers 257 A. P. Rendell, T. J. Lee, A. Komornicki, S. Wilson Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers 271 M. Feyereisen, R. A. Kendall An efficient implementation of the direct-SCF algorithm on parallel computer architectures 289 M. E. Colvin, C. L. Janssen, R. A. Whiteside, C. H. Tong Parallel direct SCF for large-scale calculations 301 J. Belak Harnessing the killer micros: Applications from LLNL's massively parallel computing initiative 315 L. J. Clarke Parallel processing for ab initio total energy pseudopotential calculations 325 D. Chasman, R. J. Silbey, M. D'Mello Exact three-dimensional time-dependent wave-packet calculations on the Connection Machine 335 R. Shepard Elimination of the diagonalization bottleneck in parallel Direct-SCF methods 343 A. B. Kunz Computational considerations for the study of defects in solids 353 R. J. Harrison Moving beyond message passing. Experiments with a distributed- data model 363 E. Lusk Performance visualization for parallel programs 377 W. Smith Molecular dynamics on distributed memory (MIMD) parallel computers 385 M. P. Allen Simulation of condensed phases using the Distributed Array Processor 399 A. Lagana, O. Gervasi, R. Baragli, D. Laforenza, R. Perego Where are embarrassingly parallel problems? The atom-diatom quasiclassical reactivity 413 M. F. Guest, P. Sherwood, J. H. van Lenthe Parallelism in computational chemistry. 1. Hypercube-connected multicomputers 423 H. P. Luethi, J. Almloef Network supercomputing: A distributed-concurrent direct SCF scheme 443 R. J. Littlefield, K. J. Maschhoff Investigating the performance of parallel eigensolvers for large processor counts 457 Indexed in Current Contents TCHAAM 84 (4/5) 255-474 January 1993 Printed on acid-free paper --------------------------------------------------------------- Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 84 Number 6 1993 A. Pohl, J.-L. Calais Symmetrie orthogonalisation in momentum space: A numerical study 475 M. Schueler, T. Kovar, H. Lischka, R. Shepard, R. J. Harrison A parallel implementation of the COLUMBUS multireference configuration interaction program 489 C.G. Zhan, Z.-M. Hu Maximum bond order hybird orbitals. I. Theoretical method 511 C.G. Zhan, Z.-M. Hu Maximum bond order hybrid orbitals II. Correlativity with C-H, and C-C spin-coupling constants 521 L.L. Stacho, M.I. Ban An algorithm for determinig dynamically defined reaction path (DDRP) 535 Book reviews 545 Contents of Volume 84/Subject index Indexed in Current Contents TCHAAM 84 (6) 475-546 February 1993 --------------------------------------------------------------- --------------------------------------------------------------- --------------------------------------------------------------- --------------------------------------------------------------- For further infoemation contact: Rainer Stumpe Springer-Verlag Chemistry Editorial Tiergartenstr. 17 D(W)-6900 Heidelberg Internet: stumpe@spint.compuserve.com, 100012.1163@compuserve.com