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Table of Contents
Machine 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.
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.