LEADER 05255nam 2200697Ia 450 001 9910827419903321 005 20230721004110.0 010 $a1-282-00372-0 010 $a9786612003721 010 $a0-470-39954-6 010 $a0-470-39953-8 035 $a(CKB)1000000000579812 035 $a(EBL)406472 035 $a(OCoLC)437247234 035 $a(SSID)ssj0000237639 035 $a(PQKBManifestationID)11188333 035 $a(PQKBTitleCode)TC0000237639 035 $a(PQKBWorkID)10191599 035 $a(PQKB)11095914 035 $a(MiAaPQ)EBC406472 035 $a(Au-PeEL)EBL406472 035 $a(CaPaEBR)ebr10274920 035 $a(CaONFJC)MIL200372 035 $a(EXLCZ)991000000000579812 100 $a20080917d2009 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$hVolume 26$b[electronic resource] /$fedited by Kenneth B. Lipkowitz, Thomas R. Cundari, Donald B. Boyd 205 $a2nd ed. 210 $aChichester $cWiley$d2009 215 $a1 online resource (570 p.) 225 0 $aReviews in computational chemistry ;$v26 300 $aDescription based upon print version of record. 311 $a0-470-38839-0 327 $aReviews in Computational Chemistry Volume 26; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Computations of Noncovalent ? Interactions; Introduction; Challenges for Computing ? Interactions; Electron Correlation Problem; Basis Set Problem; Basis Set Superposition Errors and the Counterpoise Correction; Additive Basis/Correlation Approximations; Reducing Computational Cost; Truncated Basis Sets; Pauling Points; Resolution of the Identity and Local Correlation Approximations; Spin-Component-Scaled MP2; Explicitly Correlated R12 and F12 Methods 327 $aDensity Functional ApproachesSemiempirical Methods and Molecular Mechanics; Analysis Using Symmetry-Adapted Perturbation Theory; Concluding Remarks; Appendix: Extracting Energy Components from the SAPT2006 Program; Acknowledgments; References; 2. Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters; Introduction and Scope; Clusters and Weak Noncovalent Interactions; Computational Methods; Weak Noncovalent Interactions; Historical Perspective; Some Notes about Terminology; Fundamental Concepts: A Tutorial; Model Systems and Theoretical Methods 327 $aRigid Monomer ApproximationSupermolecular Dissociation and Interaction Energies; Counterpoise Corrections for Basis Set Superposition Error; Two-Body Approximation and Cooperative/Nonadditive Effects; Size Consistency and Extensivity of the Energy; Summary of Steps in Tutorial; High-Accuracy Computational Strategies; Primer on Electron Correlation; Primer on Atomic Orbital Basis Sets; Scaling Problem; Estimating E(int) at the CCSD(T) CBS Limit: Another Tutorial; Accurate Potential Energy Surfaces; Less Demanding Computational Strategies; Second-Order Møller-Plesset Perturbation Theory 327 $aDensity Functional TheoryGuidelines; Other Computational Issues; Basis Set Superposition Error and Counterpoise Corrections; Beyond Interaction Energies: Geometries and Vibrational Frequencies; Concluding Remarks; Acknowledgments; References; 3. Excited States from Time-Dependent Density Functional Theory; Introduction; Overview; Ground-State Review; Formalism; Approximate Functionals; Basis Sets; Time-Dependent Theory; Runge-Gross Theorem; Kohn-Sham Equations; Linear Response; Approximations; Implementation and Basis Sets; Density Matrix Approach; Basis Sets; Convergence for Naphthalene 327 $aDouble-Zeta Basis SetsPolarization Functions; Triple-Zeta Basis Sets; Diffuse Functions; Resolution of the Identity; Summary; Performance; Example: Naphthalene Results; Influence of the Ground-State Potential; Analyzing the Influence of the XC Kernel; Errors in Potential vs. Kernel; Understanding Linear Response TDDFT; Atoms as a Test Case; Quantum Defect; Testing TDDFT; Saving Standard Functionals; Electron Scattering; Beyond Standard Functionals; Double Excitations; Polymers; Solids; Charge Transfer; Other Topics; Ground-State XC Energy; Strong Fields; Electron Transport; Summary 327 $aAcknowledgments 330 $aComputational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry. 410 0$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 $aBoyd$b Donald B$0855565 701 $aLipkowitz$b Kenny B$0855564 701 $aCundari$b Thomas R.$f1964-$01634297 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910827419903321 996 $aReviews in computational chemistry$94011303 997 $aUNINA