05597nam 22007093u 450 991100707900332120230802010939.00-486-13239-01-62198-608-X(CKB)2550000001185937(EBL)1894867(SSID)ssj0001002727(PQKBManifestationID)12338858(PQKBTitleCode)TC0001002727(PQKBWorkID)11015394(PQKB)10894919(MiAaPQ)EBC1894867(Au-PeEL)EBL1894867(CaONFJC)MIL565315(OCoLC)868270859(EXLCZ)99255000000118593720141222d2012|||| u|| |engur|n|---|||||txtccrHandbook of Computational Quantum Chemistry[electronic resource]Newburyport Dover Publications20121 online resource (1417 p.)Dover Books on ChemistryDescription based upon print version of record.0-486-44307-8 1-306-34064-0 DOVER BOOKS ON CHEMISTRY; Title Page; Dedication; Copyright Page; Preface to Dover Edition; Preface; Table of Contents; Chapter 1 - Mechanics and molecules; 1.1 Introduction; 1.2 Time-independent Schrödinger equation; 1.3 The Born-Oppenheimer model; 1.4 The Pauli principle; 1.5 The orbital model; 1.6 The determinantal method; 1.7 Physical interpretation; 1.8 Non-determinantal forms; 1.9 The variation principle; 1.10 Summary; Appendix 1.A - Atomic units; Appendix 1.B - Standard Notation for Quantum Chemistry; 1.B.1 Introduction; 1.B.2 The Hamiltonian; 1.B.3 Many-electron wavefunctions1.B.4 Spin-orbitals1.B.5 Linear expansions for the spatial orbitals; 1.B.6 Primitive Gaussians; 1.B.7 Single determinant energy expression; 1.B.8 Notation for repulsion integrals; 1.B.9 Spatial orbital repulsion integrals; 1.B.10 Basis function repulsion integrals; Chapter 2 - The Hartree-Fock Method; 2.1 Introduction; 2.2 The variational method; 2.3 The differential Hartree-Fock equation; 2.4 Canonical form; 2.5 Orbital energies; 2.6 Physical interpretation; 2.7 Direct parametric minimisation; 2.8 Summary; Appendix 2.A - Single-determinant energy expression; 2.A.1 Introduction2.A.2 The normalisation integral2.A.3 One-electron terms; 2.A.4 Two-electron terms; 2.A.5 Summary; Chapter 3 - The matrix SCF equations; 3.1 Introduction; 3.2 Notation; 3.3 The expansion; 3.4 The energy expression; 3.5 The numerator: Hamiltonian mean value; 3.6 The denominator: normalisation condition; 3.7 The Hartree - Fock equation; 3.8 "Normalisation" : the Lagrangian; 3.9 Preliminary summary; 3.10 Some technical manipulations; 3.11 Canonical orbitals; 3.12 The total energy; 3.13 Summary; Appendix 3.A - Atomic orbitals; Appendix 3.B - Charge densityAppendix 3.C - Properties of the J and K matrices3.C.1 Mathematical properties; 3.C.2 Physical interpretation; 3.C.3 Supermatrices; Appendix 3.D - An artifact of expansion; 3.D.1 Lowest state of a given symmetry; Appendix 3. E - Single determinant: choice of orbitals; 3.E.1 Orthogonal invariance; 3.E.2 Koopmans' theorem; 3.E.3 Localised orbitals; 3.E.4 "Zeroth-order" perturbed orbitals; Chapter 4 - A special case: closed shells; 4.1 Introduction; 4.2 Notation for the closed-shell case; 4.3 Closed-shell expansion; 4.4 The closed-shell "HF" equation; 4.5 Closed-shell summaryChapter 5 - Implementation of the closed-shell case5.1 Preview; 5.2 Vectors, matrices and arrays; 5.3 The implementation: getting started; 5.4 The implementation: repulsion integral access; 5.5 Building a testbench: conventional SCF; 5.6 Another testbench: direct SCF; 5.7 Summary; 5.8 What next?; Appendix 5.A - Jacobi diagonalisation; 5.A.1 Introduction; 5.A.2 The problem; 5.A.3 The solution; 5.A.4 Implementation; 5.A.5 Other diagonalisation methods; Appendix 5.B - Orthogonalisation; 5. B.1 Introduction; 5.B.2 Functions of a matrix; 5.B.3 Implementation; Appendix 5.C - getint and data for H2OAppendix 5.D - Coding the standard index loopsQuantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.WriDover Books on ChemistryQuantum chemistry -- Data processingQuantum chemistryData processingChemistryHILCCPhysical Sciences & MathematicsHILCCPhysical & Theoretical ChemistryHILCCQuantum chemistry -- Data processing.Quantum chemistryData processing.ChemistryPhysical Sciences & MathematicsPhysical & Theoretical Chemistry541.280285541/.28/0285Cook David B52446AU-PeELAU-PeELAU-PeELBOOK9911007079003321Handbook of Computational Quantum Chemistry4390250UNINA