LEADER 05467nam 2200685Ia 450 001 9910813255403321 005 20230422044836.0 010 $a1-282-30838-6 010 $a9786612308383 010 $a0-470-12590-X 010 $a0-470-12617-5 035 $a(CKB)1000000000376110 035 $a(EBL)468825 035 $a(OCoLC)746577096 035 $a(SSID)ssj0000308367 035 $a(PQKBManifestationID)11264231 035 $a(PQKBTitleCode)TC0000308367 035 $a(PQKBWorkID)10258252 035 $a(PQKB)11313630 035 $a(MiAaPQ)EBC468825 035 $a(Au-PeEL)EBL468825 035 $a(CaPaEBR)ebr10342939 035 $a(CaONFJC)MIL230838 035 $a(EXLCZ)991000000000376110 100 $a19920731d1999 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$hVolume 13$b[electronic resource] /$fedited by Kenny B. Lipkowitz and Donald B. Boyd 210 $aNew York $cWiley-VCH$d1999 215 $a1 online resource (463 p.) 225 0 $aReviews in computational chemistry ;$v13 300 $aDescription based upon print version of record. 311 $a0-471-33135-X 320 $aIncludes bibliographical references and indexes. 327 $aReviews in Computational Chemistry Volume 13; Contents; Calculations on Open-Shell Molecules: A Beginner's Guide; Introduction; Some Background: Closed-Shell Systems; Hartree-Fock Calculations for Open-Shell Systems: Navigating Between Scylla and Charybdis; UHF: The Scylla of Spin Contamination; ROHF: The Charybdis of Symmetry Breaking; CASSCF: A Panacea?; Post-SCF Methods: How to Avoid Building Castles on Sand; Variational Methods (CI); Many-Body Perturbation Theory (MBPT); Coupled-Cluster (CC) Methods; Density Functional Methods: An Affordable Alternative 327 $aProblems Associated with Close-Lying Electronic StatesWatch Your Wavefunction!; Never Take Symmetry for Granted in Open-Shell Molecules!; Diradicals: More Configurations and More Problems; Twisted Ethylene (TE); Square Cyclobutadiene (CB); Trimethylenemethane (TMM); Calculated Singlet-Triplet Gaps in Square Cyclobutadiene and Trimethylenemethane; Lessons to Be Learned from the Calculations; More Examples; Geometries; Thermodynamics; Kinetics; Vibrational Spectra; Excited States; Electron Spin Resonance Spectra; Conclusions; Epilogue; Acknowledgments; Glossary; References 327 $aBasis Set Superposition Errors: Theory and PracticeIntroduction; Origin and Magnitude of BSSE; Magnitude of Error; Attempts at an Exact Theory; Counterpoise Correction Method; Energy Decomposition; Evaluation of Polarization and Charge Transfer Terms; Increased Functional Space; Localized Orbital Approach; Many-Body Perturbation Theory Versus Symmetry-Adapted Perturbation Theory; Secondary Corrections; Bond Functions; Basis Set Recommendations; Case Studies; Geometries; Dipole Moments; Interaction Energies; BSSE Corrected Interaction Energies; Many-Body Counterpoise Correction; Summary 327 $aAppendixSample Input Deck for Counterpoise Corrections Using Gaussian 92 or 94; Sample Input Deck for Counterpoise Corrections Using GAMESS; References; Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids, and Solids; Introduction; History and Overview; Variational Quantum Monte Carlo; Diffusion Quantum Monte Carlo; Green's Function Quantum Monte Carlo; Node Structure; Importance Sampling; Trial Wavefunctions; Fixed-Node Calculations; Released-Node Calculations; Exact Cancellation Method; Difference Schemes; Excited States; Use of Pseudopotentials; A Sampling of Applications 327 $aPotential Energy Surface for the Reaction H + H2 -- H2 + HBinding Energies for Silicon Hydrides; CuH Spectroscopic Constants; Clusters of Argon and HF: Energies, Structures, and Vibrational Frequency Shifts; Metallic Lithium; Homogeneous Electron Gas; Hydrocarbon Energetics; Vibrational States of Formaldehyde; Approaching Liquid Water; Reaction Path Zero-Point Energy; Transition State for Cyclooctatetraene Bond Shifting; Conclusions; Acknowledgments; References; Molecular Models of Water: Derivation and Description; Introduction; Properties of Neat Water Systems; Experimental Results 327 $aResults from Quantum Chemistry 330 $aTHIS BOOK HAS SIX TUTORIALS AND REVIEWS WRITTEN BY INVITED EXPERTS. FIVE CHAPTERS TEACH TOPICS IN QUANTUM MECHANICS AND MOLECULAR SIMULATIONS. THE SIXTH CHAPTER EXPLAINS HOW PROGRAMS FOR CHEMICAL STRUCTURE DRAWING WORK. AN EDITORIAL DISCUSSES SOME OF THE MOST WELL-KNOWN PERSONAGES IN COMPUTATIONAL CHEMISTRY.FROM REVIEWS OF THE SERIES ""Anyone who is doing or intends to do computational research on molecular structure and design should seriously consider purchasing this book for his or her personal library.""-JOURNAL OF COMPUTATIONAL CHEMISTRY.""These reviews are becoming regard 410 0$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 $a9910813255403321 996 $aReviews in computational chemistry$91910004 997 $aUNINA