19.12 Hints and strategies

MCSCF is not a “black box” procedure like SCF! For simple cases, for example a simple CASSCF with no CLOSED orbitals, this program will converge in two or three iterations. For more complicated cases, you may have more trouble. In that case, consider the following: You can often get a clue about where the program starts to diverge if you include:


in the data. Also consider the general remarks at the beginning of this chapter. For the details of the algorithms used, see J. Chem. Phys 82, 5053 (1985); Chem. Phys. Letters 115, 259 (1985); Advan. Chem. Phys. 59, 1 (1987);

molpro@molpro.net 2018-09-24