LEADER 05528nam 2200685Ia 450 001 9910143687603321 005 20230721025955.0 010 $a1-280-76332-9 010 $a9786610763320 010 $a0-470-11644-7 010 $a0-470-11643-9 035 $a(CKB)1000000000356622 035 $a(EBL)287298 035 $a(OCoLC)476040293 035 $a(SSID)ssj0000237637 035 $a(PQKBManifestationID)11199959 035 $a(PQKBTitleCode)TC0000237637 035 $a(PQKBWorkID)10221786 035 $a(PQKB)11610678 035 $a(MiAaPQ)EBC287298 035 $a(Au-PeEL)EBL287298 035 $a(CaPaEBR)ebr10278560 035 $a(CaONFJC)MIL76332 035 $a(EXLCZ)991000000000356622 100 $a19920204d2007 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$hVolume 23$b[electronic resource] /$fedited by Kenny B. Lipkowitz, Thomas R. Cundari 210 $aHoboken, NJ $cWiley$d2007 215 $a1 online resource (518 p.) 225 1 $aReviews in Computational Chemistry ;$vv.23 300 $aDescription based upon print version of record. 311 $a0-470-08201-1 320 $aIncludes bibliographical references and index. 327 $aReviews in Computational Chemistry Volume 23; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Linear-Scaling Methods in Quantum Chemistry; Introduction; Some Basics of SCF Theory; Direct SCF Methods and Two-Electron Integral Screening; Schwarz Integral Estimates; Multipole-Based Integral Estimates (MBIE); Calculation of Integrals via Multipole Expansion; A First Example; Derivation of the Multipole Expansion; The Fast Multipole Method: Breaking the Quadratic Wall; Fast Multipole Methods for Continuous Charge Distributions; Other Approaches; Exchange-Type Contractions 327 $aThe Exchange-Correlation Matrix of KS-DFTAvoiding the Diagonalization Step-Density Matrix-Based SCF; General Remarks; Tensor Formalism; Properties of the One-Particle Density Matrix; Density Matrix-Based Energy Functional; ''Curvy Steps'' in Energy Minimization; Density Matrix-Based Quadratically Convergent SCF (D-QCSCF); Implications for Linear-Scaling Calculation of SCF Energies; SCF Energy Gradients; Molecular Response Properties at the SCF Level; Vibrational Frequencies; NMR Chemical Shieldings; Density Matrix-Based Coupled Perturbed SCF (D-CPSCF) 327 $aOutlook on Electron Correlation Methods for Large SystemsLong-Range Behavior of Correlation Effects; Rigorous Selection of Transformed Products via Multipole-Based Integral Estimates (MBIE); Implications; Conclusions; References; 2. Conical Intersections in Molecular Systems; Introduction; General Theory; The Born-Oppenheimer Approximation and its Breakdown: Nonadiabatic Processes; Adiabatic-Diabatic Representation; The Noncrossing Rule; The Geometric Phase Effect; Conical Intersections and Symmetry; The Branching Plane; Characterizing Conical Intersections: Topography; Derivative Coupling 327 $aElectronic Structure Methods for Excited StatesMulticonfiguration Self-Consistent Field (MCSCF); Multireference Configuration Interaction (MRCI); Complete Active Space Second-Order Perturbation Theory (CASPT2); Single Reference Methods; Choosing Electronic Structure Methods for Conical Intersections; Locating Conical Intersections; Dynamics; Applications; Conical Intersections in Biologically Relevant Systems; Beyond the Double Cone; Three-State Conical Intersections; Spin-Orbit Coupling and Conical Intersections; Conclusions and Future Directions; Acknowledgments; References 327 $a3. Variational Transition State Theory with Multidimensional TunnelingIntroduction; Variational Transition State Theory for Gas-Phase Reactions; Conventional Transition State Theory; Canonical Variational Transition State Theory; Other Variational Transition State Theories; Quantum Effects on the Reaction Coordinate; Practical Methods for Quantized VTST Calculations; The Reaction Path; Evaluation of Partition Functions; Harmonic and Anharmonic Vibrational Energy Levels; Calculations of Generalized Transition State Number of States; Quantum Effects on Reaction Coordinate Motion 327 $aMultidimensional Tunneling Corrections Based on the Adiabatic Approximation 330 $aTHIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY. FROM REVIEWS OF THE SERIES ""Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemis 410 0$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 $aCundari$b Thomas R.$f1964-$0857289 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910143687603321 996 $aReviews in computational chemistry$91914230 997 $aUNINA