Quantum Chemistry Aug. 1994 Vol. 51, No. 2 Accurate Computation of Eigenfunctions for Screened Coulomb Potentials MARCO A. NUNEZ ................. 57 Improved Local Density Functional Approach for Atomic Systems SWAPAN K. GHOSH AND B. M. DEB ................. 79 Frequency-Dependent Hyperpolarizabilities in the Brueckner Coupled-Cluster Theory FUMIHIKO AIGA, KOTOKU SASAGANE, AND REIKICHI ITOH ............. 87 Activation Hardness and Cycloadditions of Even Linear Polyenes N. K. RAY AND R. C. RASTOGI ................. 99 Protonation-Induced Conformational Flipping in Hypermodified Nucleic Acid Base N^{6}-(N-glycylcarbonyl) Adenine* RAVINDRA TEWARI ................. 105 Quantum Chemistry July 1994 Vol. 51, No. 3 Calculating Excitation Energies with the Help of Cumulants TOM SCHORK AND PETER FULDE ................. 113 Self-dual Phase-Space Representation of Quantum Mechanics and the Variational Principle JOACHIM J. WLODARZ ................. 123 The Helium Atom in Its Ground State Embedded in Strong Magnetic Fields J. F. RIVAS-SILVA ................. 135 Dimer Form of 1,3-Dimethyluracil Studied by the AM1 Semiempirical Method M. ALCOLEA PALAFOX, N. IZA, AND M. GIL ................. 141 A Comparison of Semiempirical and Ab Initio Transition States for HF Elimination in Unimolecular Decompositions ADRIAN J. MULHOLLAND AND W. GRAHAM RICHARDS ................. 161 The Band Gap of Alternant 1D π-Electron Systems N. TYUTYULKOV AND F. DIETZ, D. J. KLEIN, W. A. SEITZ, AND T. G. SCHMALZ ................. 173 Quantum Chemistry August 1994 Vol. 51, No. 4 An Extension of Frost--Musulin and Mhbius--Zimmerman Diagrams ZHONGXIANG ZHOU ................. 181 Modified Valence Indices from the Two-Particle Density Matrix ROMAN F. NALEWAJSKI AND JANUSZ MROZEK ................. 187 A Density-Functional Method for Calculating Atomic Polarizabilities: Application to Negative Ions* MANOJ K. HARBOLA ................. 201 Accurate Upper and Lower Bounds to the ^{2}S States of the Lithium Atom A. LlCHOW AND H. KLEINDIENST ................. 211 Ground-State Correlation Energy of Ne TAKESHI NORO, KAZUMASA OHTSUKI, AND FUKASHI SASAKI........... 225 The Structure of Water in Human ras Oncogene Proteins JEONG YUN YU, JAE KWANG SHIN, AND MU SHIK JHON ...............241 Quantum Chemistry August 15, 1994 Vol. 51, No. 5 Semisimilarity of Molecular Bodies: Scaling--Nesting Similarity Measures PAUL G. MEZEY ................. 255 Path Integral Approach to Correlation Energy H. KAWABE, K. NISHIKAWA, AND S. AONO ................. 265 Direct Solution of the Many-Body Schrhdinger Equation in the Hyperspherical Formalism: Formulation of the CFHH--GLF Method WENSHENG BIAN AND CONGHAO DENG................. 285 On Exact Calculation of Response Properties of Oscillators in Static Electric Field: A Fourier Grid Hamiltonian Approach. I. One-Dimensional Systems P. DUTTA AND S. P. BHATTACHARYYA ................. 293 Linear Response Calculation of Potential Energy Curves of BH MICHA JASZUNSKI ................. 307 Theoretical Study of Structure and Basicity of Some Alkali Metal Oxides, Hydroxides, and Amides PEETER BURK AND ILMAR KOPPEL ................. 313 Incidence of the Muffin-Tin Approximation on the Electronic Structure of Large Clusters Calculated by the MS--LSD Method: The Typical Case of C_{60} H. RAZAFINJANAHARY, F. ROGEMOND, AND H. CHERMETTE ............ 319 Electron Crystallization in Two Dimensions K. IYAKUTTI AND R. RAJESWARA PALANICHAMY ................. 329 Electrostatic Potential and Electric Field Mapping of Some Sweeteners of the Suosan Series: A Search for the Structure-- Activity Relationship C. SANTHOSH AND P. C. MISHRA ................. 335 Quantum Chemistry Sept. 5, 1994 Vol. 51, No. 6 Preface to the Proceedings of the First Congress of the International Society for Theoretical Chemical Physics ...... 343 Some Convergence Aspects of the One-Center Expansion Methods A. BOUFERGUENE AND M. FARES ................. 345 Numerical Procedures in Electrochemical Simulation JOAN CECILIA, JOSEP GALCERAN, JOSE SALVADOR, JAUME PUY, AND FRANCESC MAS ................. 357 Self-Consistent Approximate Solution of the Second-Order Contracted Schrhdinger Equation F. COLMENERO AND C. VALDEMORO ................. 369 Self-Consistent Second-Order Screening in Many-Body Theory V. E. VAN DOREN, P. E. VAN CAMP, AND G. STRAUB ............. 389 Orbitals Expanded in Slater Functions with Single-Exponent by Shell and by Subshell J. M. GARCIA DE LA VEGA AND B. MIGUEL ................. 397 Improvement of Methods for Molecular Dynamics Integration DUSANKA JANEZIC AND BOJAN OREL ................. 407 Developments in Multicenter Molecular Integrals Over STOs Using Expansions in Spherical Harmonics HERBERT W. JONES ................. 417 Statistical Theory of Spectra JACEK KARWOWSKI ................. 425 A New Model of a Molecule Based on the Soft Body J. KONARSKI ................. 439 Theory of the Expansion of Wave Functions in a Gaussian Basis WERNER KUTZELNIGG ................. 447 Thermal Reaction Rates with a Two-Point Flux--Flux Correlation Function R. LEFEBVRE, N. MOISEYEV, AND V. RYABOY ................. 465 Some Current Problems in Theoretical Chemical Physics to Be Solved PER-OLOV LOWDIN ................. 473 Statistical Properties of Spin-Adapted Reduced Hamiltonians V. MAS, J. PLANELLES, J. KARWOWSKI, AND F. RAJADELL ........... 487 Temporal Rearrangement of Electronic Densities in Slow Atomic Collisions DAVID A. MICHA ................. 499 A Microscopic Theory for Solution Chemical Reactions: Introduction of Reactant and Medium Structures into Generalized Langevin Equation Formalism MASATAKA NAGAOKA, YOSHISHIGE OKUNO, NAOTO YOSHIDA, AND TOKIO YAMABE ..... 519 Many-Electron, Many-Photon Theory of Nonstationary States C. A. NICOLAIDES, TH. MERCOURIS, Y. KOMNINOS, AND I. D. PETSALAKIS ...... 529 Mathematical Characterization and Shape Analysis of Localized, Fractal, and Complex Distributions in Extended Systems JANOS PIPEK AND IMRE VARGA ................. 539 Quantum Phase-Space Densities for a Quartic Oscillator G. G. DE POLAVIEJA, F. BORONDO, AND R. M. BENITO ................. 555 Functional Derivative δE/δρ in Calculation of Chemical Potential for the Kohn--Sham Electronic System KATARZYNA TKACZ-SMIECH, W. S. PTAK, A. KOLEZYNSKI, AND J. MRUGALSKI .... 569