LEADER 05234nam 22005774a 450 001 9910784570903321 005 20200520144314.0 010 $a1-281-05273-6 010 $a9786611052737 010 $a0-08-048853-6 035 $a(CKB)1000000000363677 035 $a(EBL)294044 035 $a(OCoLC)476056416 035 $a(SSID)ssj0000127720 035 $a(PQKBManifestationID)11140061 035 $a(PQKBTitleCode)TC0000127720 035 $a(PQKBWorkID)10062560 035 $a(PQKB)11308789 035 $a(MiAaPQ)EBC294044 035 $a(Au-PeEL)EBL294044 035 $a(CaPaEBR)ebr10186331 035 $a(CaONFJC)MIL105273 035 $a(PPN)18256911X 035 $a(EXLCZ)991000000000363677 100 $a20010521d2002 uy 0 101 0 $aeng 135 $aurcn||||||||| 181 $ctxt 182 $cc 183 $acr 200 10$aComputational quantum chemistry$b[electronic resource] $ean interactive guide to basis set theory /$fCharles M. Quinn 210 $aSan Diego, Calif. $cAcademic Press$dc2002 215 $a1 online resource (246 p.) 300 $aDescription based upon print version of record. 311 $a0-12-569682-5 320 $aIncludes bibliographical references (p. [229]-230) and index. 327 $aMachine generated contents note: 1 Essential atomic orbital theory -- 11 Atomic orbitals for the hydrogen atom -- 12 Radial distribution functions for the hydrogen atom -- 13 Radial wave functions for many-electron atoms -- 14 Slater-type orbitals -- 15 Gaussian-type functions-the Isto-3g) minimal basis set -- 16 isto-ng) basis sets -- 17 Scaling factors -- 18 The (4s/2s) basis set, polarization and scaling factors for molecular -- environments -- 19 Gaussian-lobe and other Gaussian basis sets -- 2 Numerical integration -- 21 Numerical integration -- 22 Application of Simpson's rule to calculate a normalization integral -- 23 Calculations of normalization constants over the angular coordinates -- 24 Numerical integration in a cylindrical volume: diatomic and linear -- molecular geometries -- 25 Calculation of the overlap integral between Is orbitals in a Gaussian -- basis -- 26 Designing Gaussian basis sets to model Slater orbitals -- 3 Orthonormality -- 31 Orthonormality in Slater orbital and basis set theory -- 32 Orthonormality and Slater orbitals -- 33 Orthonormality and Gaussian orbitals -- 34 Orthonormality and double-zeta Slater orbitals -- 35 Orthonormality and split-basis or double-zeta Gaussian basis sets -- 36 The Jacobi transformation, diagonalization of a symmetric matrix and -- canonical orthogonalization -- 37 The S-1/2 'trick' -- 38 Symmetric orthonormalization -- 4 The hydrogen atom -numerical solutions -- 41 Eigenvalue calculations for hydrogen based on analytical functions -- 42 Calculations using Slater orbitals -- 43 Calculations with Gaussian functions -- 44 Calculations with split-basis [split-valence] sets -- 45 Review of results for the ls and 2s orbital energies in hydrogen -- 5 The helium atom and the self-consistent field -- 51 Hartree's analysis of the helium atom problem -- 52 Calculations with modified hydrogen atom wave functions -- 53 The Hall-Roothaan equations, the orbital approximation and -- the modem Hartree-Fock self-consistent field method -- 54 Calculations using Slater DZ functions -- 55 Gaussian basis set calculations for the helium atom-two-electron -- integrals over Gaussian basis functions -- 56 A HFS-SCF calculation with split-basis 14-31) for helium -- 57 Helium, singlet and triplet excited states, electron spin and the role -- of the Exchange integral -- 6 One- and two-electron diatoms -- 61 Calculations using hydrogen Is orbitals -- 62 Sto-3g calculations for H2+ -- 63 Calculations using Gaussian basis sets with the exact evaluation of -- integrals using Fourier transforms -- 64 Calculations involving the two-electron terms; the Isto-3g) -- HF-SCF results for dihydrogen -- 65 The standard form for the results of HFS-SCF calculations -- 66 The Isto-3g) HFS-SCF calculation for HeH+ -- 67 Polarization functions, Gaussian lobes and higher-order Gaussian -- basis sets -- 68 Epilogue. 330 $aComputational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution 606 $aQuantum chemistry$xData processing 606 $aGaussian basis sets (Quantum mechanics) 615 0$aQuantum chemistry$xData processing. 615 0$aGaussian basis sets (Quantum mechanics) 676 $a541.2/8/0285 700 $aQuinn$b Charles M$01584264 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910784570903321 996 $aComputational quantum chemistry$93867930 997 $aUNINA