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METHOD = DM2 selects a density driven approach to the construction of the Newton-Raphson matrices. (default). = TEI selects 2e- integral driven NR construction. = FORMULA selects formula driven NR construction. (the FORMULA method is now an inactive option) See the 'further information' section for more details concerning these methods.
MAXIT = Maximum number of iterations (default=30)
MICIT = Maximum number of microiterations within a single MCSCF iteration. (default=1)
ACURCY = the major convergence criterion, the maximum permissible asymmetry in the Lagrangian matrix. (default=1.0E-05)
ENGTOL = a secondary convergence criterion, the run is considered converged when the energy change is smaller than this value. (default=1.0E-10)
DAMP = damping factor, this is adjusted by the program as necessary. (default=0.0)
FORS = a flag to specify that the MCSCF function is of the Full Optimized Reaction Space type, which is sometimes known as CAS-SCF. The default is to declare act-act rotations redundant. This must be set false if FORS was not set in $DRT. (default=.TRUE.)
CANONC = a flag to cause formation of the closed shell Fock operator, and generation of canonical core orbitals. This will order the MCC core by their orbital energies. (default=.TRUE.)
EKT = a flag to cause generation of extended Koopmans' theorem orbitals and energies. (Default=.FALSE.) For this option, see R.C.Morrison and G.Liu, J.Comput.Chem., 13, 1004-1010 (1992). Note that the process generates non-orthogonal orbitals, as well as physically unrealistic energies for the weakly occupied MCSCF orbitals. The method is meant to produce a good value for the first I.P. --- these options are less commonly used --- The first 3 pertain only to METHOD=FORMULA.
FMLFIL = a flag specifying the formula tape has been saved for reuse in this run. The default is to regenerate this file on the 1st iteration at the 1st geometry run. (default=.FALSE.)
LDAR = length of each direct access record during the sort of the formula tape. (default is machine dependent)
NDAR = number of direct access records. The value used will be the larger of the program's guess of the actual number, and the input value (default=0).
NWORD = The maximum memory to be used in the NR step. The default is to use all available memory. (default=0)
FCORE = a flag to freeze optimization of the MCC core orbitals, which is useful in preparation for RUNTYP=TRANSITN jobs. Setting this flag will automatically force CANONC false. This option is incompatible with gradients, so can only be used with RUNTYP=ENERGY. (default=.FALSE.) --- the final two are seldom used --- NORB = the number of orbitals to be included in the optimization, the default is to optimize with respect to the entire basis. This option is incompatible with gradients, so can only be used with RUNTYP=ENERGY. (default=number of AOs given in $DATA). NOROT = an array of up to 250 pairs of orbital rotations to be omitted from the NR optimization process. The program automatically deletes all core-core rotations, all act-act rotations if FORS=.T., and all core-act and core-virt rotations if FCORE=.T. Additional rotations are input as I1,J1,I2,J2... to exclude rotations between orbital I running from 1 to NORB, and J running up to the smaller of I or NVAL in $TRANS.
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