LEADER 05382nam 2200685Ia 450 001 9910811947303321 005 20200520144314.0 010 $a1-282-30821-1 010 $a9786612308215 010 $a0-470-12591-8 010 $a0-470-12618-3 035 $a(CKB)1000000000376111 035 $a(EBL)468826 035 $a(OCoLC)746577096 035 $a(SSID)ssj0000308382 035 $a(PQKBManifestationID)11226680 035 $a(PQKBTitleCode)TC0000308382 035 $a(PQKBWorkID)10251768 035 $a(PQKB)10566773 035 $a(MiAaPQ)EBC468826 035 $a(Au-PeEL)EBL468826 035 $a(CaPaEBR)ebr10342837 035 $a(EXLCZ)991000000000376111 100 $a19920731d2000 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$h14 /$fedited by Kenny B. Lipkowitz and Donald B. Boyd 205 $a1st ed. 210 $aNew York $cWiley-VCH$d2000 215 $a1 online resource (553 p.) 225 0 $aReviews in computational chemistry ;$v14 300 $aDescription based upon print version of record. 311 $a0-471-35495-3 320 $aIncludes bibliographical references and indexes. 327 $aReviews in Computational Chemistry Volume 14; Contents; The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials; Introduction; Where Are the Electrons?; Finding an Atom-Based Index; Why Choose the Molecular Electrostatic Potential?; Fitting the Charges; Larger Molecules Provide Challenges; Wobbly Charges: The Problem of "Conformational Instability"; A Sampling of Point Distribution Schemes; Variation with Conformation: How Much Is Too Much?; Getting to the Root of the Problem; A Closer Look at the Linear Least Squares Problem 327 $aLinear Least-Squares Fit to the Molecular Electrostatic PotentialConclusions and Recommendations; References; An Introduction to Coupled Cluster Theory for Computational Chemists; Introduction; Fundamental Concepts; Cluster Expansion of the Wavefunction; Cluster Functions and the Exponential Ansatz; Wavefunction Separability and Size Consistency of the Energy; Formal Coupled Cluster Theory; Truncation of the Exponential Ansatz; The Hausdorff Expansion; A Variational Coupled Cluster Theory?; An Eigenvalue Approach to Coupled Cluster Theory; Derivation of the Coupled Cluster Equations 327 $aNormal-Ordered Second-Quantized OperatorsWick's Theorem for the Evaluation of Matrix Elements; The Fermi Vacuum and the Particle-Hole Formalism; The Normal-Ordered Electronic Hamiltonian; Simplification of the Coupled Cluster Hamiltonian; The CCSD Energy Equation; The CCSD Amplitude Equations; An Introduction to Coupled Cluster Diagrams; Diagrammatic Representation of the CCSD Energy Equation; Diagrammatic Representation of the CCSD Amplitude Equations; Size Extensivity of the Coupled Cluster Energy; Connection to Many-Body Perturbation Theory 327 $aPerturbational Decomposition of the Cluster OperatorsPerturbation Theory Energies from the Coupled Cluster Hamiltonian; The (T) Correction; Computer Implementation of Coupled Cluster Theory; Factorization of the Coupled Cluster Equations; Matrix-Based Storage of Integrals and Amplitudes; Spatial Symmetry Simplifications; Spin Factorization of the Coupled Cluster Equations; Atomic-Orbital-Basis Algorithms; Current Research and Future Directions; Coupled Cluster Theory for Open-Shell Molecules; Spin-Restricted Triple-Excitation Corrections; Brueckner Orbitals in Coupled Cluster Theory 327 $aFuture Research ProspectsAcknowledgments; References; Introduction to Zeolite Modeling; Introduction; Approaches to Zeolite Modeling; Computational Approaches; Scope of Zeolite Modeling; Models; Quantum Mechanical Models; Potential Models for Framework Modeling; Hybrid Models; Methods; Structure and Periodicity; Summation of Long-Range Interactions; Energy Minimization; Method of Molecular Dynamics; Monte Carlo Methods; Car-Parrinello Approach; Some Selected Applications; Framework Dynamics; Zeolite/Template Interactions: Tetrabutylammonium and Tetrapropylammonium in MEL and MFI Structures 327 $aIsomorphic Substitution 330 $aTHIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER* HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS,* HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND* HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES.* A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY.* ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing 606 $aChemistry$xMathematics 615 0$aChemistry$xData processing. 615 0$aChemistry$xMathematics. 676 $a542.85 676 $a542/.8 701 $aLipkowitz$b Kenny B$0855564 701 $aBoyd$b Donald B$0855565 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910811947303321 996 $aReviews in computational chemistry$91910004 997 $aUNINA