LEADER 01813nas 2200361 n 450 001 990008979950403321 005 20240229084442.0 011 $a0098-9886 035 $a000897995 035 $aFED01000897995 035 $a(Aleph)000897995FED01 035 $a000897995 091 $2CNR$aP 00045288 100 $a20161109a19739999km-y0itaa50------ba 101 0 $aeng 110 $aauu-------- 200 1 $aInternational journal of circuit theory and applications 207 1$a1973- 210 $aLondon$cWiley 452 0$12001$aInternational journal of circuit theory and applications (Online) 530 0 $aInternational journal of circuit theory and applications 675 $a537.313 676 $a621.319/2/05 801 0$aIT$bACNP$c20090723 859 4 $uhttp://acnp.cib.unibo.it/cgi-ser/start/it/cnr/dc-p1.tcl?catno=31272&person=false&language=ITALIANO&libr=&libr_th=unina1$zBiblioteche che possiedono il periodico 901 $aSE 912 $a990008979950403321 958 $aBiblioteca Interdipartimentale di Ingegneria Elettrica, Elettronica e delle Telecomunicazioni, Informatica e Sistemistica. Università degli studi di Napoli "Federico II"$b1975-$c2003;$ePER IJCTA 10G-H$fDINEL 959 $aDINEL 996 $aInternational journal of circuit theory and applications$9104845 997 $aUNINA AP1 8 $6866-01$aNA106 Biblioteca Interdipartimentale di Ingegneria Elettrica, Elettronica e delle Telecomunicazioni, Informatica e Sistemistica. Università degli studi di Napoli "Federico II"$bPER IJCTA 10G-H$eVia Claudio,21, 80125 Napoli (NA)$m081/7683242-3533$m0817683242$nit AP2 40$aacnp.cib.unibo.it$nACNP Italian Union Catalogue of Serials$uhttp://acnp.cib.unibo.it/cgi-ser/start/it/cnr/df-p.tcl?catno=31272&language=ITALIANO&libr=&person=&B=1&libr_th=unina&proposto=NO LEADER 05597nam 22007093u 450 001 9911007079003321 005 20230802010939.0 010 $a0-486-13239-0 010 $a1-62198-608-X 035 $a(CKB)2550000001185937 035 $a(EBL)1894867 035 $a(SSID)ssj0001002727 035 $a(PQKBManifestationID)12338858 035 $a(PQKBTitleCode)TC0001002727 035 $a(PQKBWorkID)11015394 035 $a(PQKB)10894919 035 $a(MiAaPQ)EBC1894867 035 $a(Au-PeEL)EBL1894867 035 $a(CaONFJC)MIL565315 035 $a(OCoLC)868270859 035 $a(EXLCZ)992550000001185937 100 $a20141222d2012|||| u|| | 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aHandbook of Computational Quantum Chemistry$b[electronic resource] 210 $aNewburyport $cDover Publications$d2012 215 $a1 online resource (1417 p.) 225 1 $aDover Books on Chemistry 300 $aDescription based upon print version of record. 311 $a0-486-44307-8 311 $a1-306-34064-0 327 $aDOVER 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 Schro?dinger 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 wavefunctions 327 $a1.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 Introduction 327 $a2.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 density 327 $aAppendix 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 summary 327 $aChapter 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 H2O 327 $aAppendix 5.D - Coding the standard index loops 330 $aQuantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.Wri 410 0$aDover Books on Chemistry 606 $aQuantum chemistry -- Data processing 606 $aQuantum chemistry$xData processing 606 $aChemistry$2HILCC 606 $aPhysical Sciences & Mathematics$2HILCC 606 $aPhysical & Theoretical Chemistry$2HILCC 615 4$aQuantum chemistry -- Data processing. 615 0$aQuantum chemistry$xData processing. 615 7$aChemistry 615 7$aPhysical Sciences & Mathematics 615 7$aPhysical & Theoretical Chemistry 676 $a541.280285 676 $a541/.28/0285 700 $aCook$b David B$052446 801 0$bAU-PeEL 801 1$bAU-PeEL 801 2$bAU-PeEL 906 $aBOOK 912 $a9911007079003321 996 $aHandbook of Computational Quantum Chemistry$94390250 997 $aUNINA