By Poul Jorgensen
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9000Is". 2156 ls" 12. 2289 13. Does this SCF wavefunction give rise (at R --. 00) to proper dissociaon products? 2 Now carry out an SCF calculation for the same cIosed-shen HeH + rstem using a second-order SCF procedure. 1 wilI be useful again here. 1. ,- 2brAu)vrv. aa' here Vris the occupation of orbital 4Jr'That is, if 4Jris an occupied orbital = 1, and if 4Jris unoccupied Vr= O. 51 Problems 2.
Since these transformations may, in maDYcases, be the computationally most demanding step of the calculation, it becomes very important to use M CSCF procedures that converge re1iably in a minimum num ber of iterations. We have chosen to emphasize herc the one- and twa-step second-order procedures because they are quadratically convergent and because they allowa controlled (damped) "walk" to be performed on the energy hypersurface when cubic and higher-order terms and/oT coupling between orbitaIs and configuration optimizations are important.
The Fock matrix F = h + V (whieh is hermitian) is then diagomilized, and a new set or orbitais is determined, whieh are then used to set up a new Fock potentiaI. This (first-order) process is continued until convergence. The above HF iteration process is nothing but a variant of the commonly used Roothaan SCF procedure (Roothaan, 1951, 1960). 3. , to have the resultant orbital energies represent ionization potentials and electron affinities (via Koopmans' theorem)] (McWeeney and Sutcliffe, 1976).
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