Hartree-Fock and self-consistent field methods

P Echenique, J L Alonso, A mathematical and computational review of Hartree-Fock SCF methods in quantum chemistry, Mol Phys 105, 3057 (2007)

Self-consistent field: theory and applications, ed Carbo R, Klobukowski M (Elsevier, 1990) – QD461.S4194

C C J Roothaan, Self-consistent field theory for open shells of electronic systems, RMP 32, 179 (1960)

Spin contamination

D Young, Spin Contamination (2001)

P K Nandi, T Kar, A B Sannigrahi, Effect of spin contamination in UHF wavefunctions on charge density-based local quantities, CTC 362, 69 (1996)

J S Andrews, D Jayatilaka, R G A Bone, N C Handy, R D Amos, Spin contamination in single-determinant wavefunctions, CPL 183, 423 (1991)

J Baker, An investigation of the annihilated unrestricted Hartree-Fock wave function and its use in second-order Moller-Plesset perturbation theory, JCP 91, 1789 (1989)

P Lowdin, Quantum theory of many-particle systems. III. Extension of the Hartree-Fock scheme to include degenerate systems and correlation effects, PR 97, 1509 (1955)

SCF convergence

R N Camp, H F King, An interpolation method for forcing SCF convergence, JCP 75, 268 (1981)


Yamaguchi Y, Osamura Y, Goddard J D, Schaefer H F, A new dimension to quantum chemistry: analytic derivative methods in ab initio molecular electronic structure theory (OUP, 1994) – QD462.N49

Pulay P, Analytical derivative techniques and the calculation of vibrational spectra, in Modern electronic structure theory, ed Yarkony D (WSPC, 1995), p. 1191