manual   quickstart   instguide   update   basis

Next: 19.6.1 Selecting the CI Up: 19 THE MCSCF PROGRAM Previous: 19.5.9 Diabatic orbitals   Contents   Index   PDF


19.6 Selecting the optimization methods

By default, MULTI uses the non-linear optimization method developed by Werner, Meyer, and Knowles. Other methods, such as the Newton-Raphson procedure or the Augmented Hessian procedure, are also implemented and can be selected using the ITERATIONS directive (for state-averaged calculations, only the non-linear optimization method can be used). For CASSCF calculations, the CI problem is solved in a basis of Slater determinants, unless a CONFIG card is given. Some procedures may be disabled using the DONT directive.

Subsections

molpro@molpro.net 2018-04-21