Handbook of Computational Quantum Chemistry Book

1	Mechanics and molecules	1
2	The Hartree-Fock Method	34
3	The matrix SCF equations	70
4	A special case: closed shells	108
5	Implementation of the closed-shell case	114
6	Improvements: tools and methods	185
7	Molecular integrals: an introduction	201
8	Molecular integrals: implementation	236
9	Repulsion integral storage	274
10	"Virtual orbitals"	285
11	Choice of tools	303
12	Open shells: implementing UHF	314
13	Population analysis	367
14	The general MO functional	377
15	Spin-restricted open shell	406
16	Banana skins: unexpected disasters	436
17	Molecular symmetry	442
18	Symmetry orbital transformations	467
19	A symmetry-adapted SCF method	477
20	Linear multi-determinant methods	501
21	The valence bond model	530
22	Doubly-occupied MCSCF	545
23	Interpreting the McWeenyan	562
24	Core potentials	567
25	Practical core potentials	591
26	SCF perturbation theory	605
27	Time-dependent perturbations: RPA	621
28	Transitions and stability	633
29	Two-electron transformations	640
30	Geometry optimisation: derivatives	671
31	The Semi-empirical approach	686
32	Density functional theory	693
33	Implementing the Kohn-Sham equations	708
34	Semi-numerical methods	722
35	Additional reading and other material	732