$MCSCF group (for SCFTYP=MCSCF) This group controls the MCSCF orbital optimization step. The difference between the five convergence methods is outlined in the Further Information chapter, which you should carefully study before trying MCSCF computations. --- the next chooses the configuration basis --- CISTEP = ALDET chooses the Ames Lab. determinant full CI, and requires $DET input. (default) = ORMAS chooses an Occupation Restricted Multiple Active Space determinant CI, requiring both $DET and $ORMAS inputs. = GUGA chooses the graphical unitary group CSFs, and requires $DRT input. This is the only value usable with the QUAD converger. = GENCI chooses the Ames Laboratory general CI, and requires $GEN input. = GMCCI chooses the Kyushu University general CI, and requires $GMCPT input. --- the next five choose the orbital optimizer --- FOCAS = a flag to select a method with a first order convergence rate. (default=.FALSE.) Parallel runs with FOCAS do not use MEMDDI. SOSCF = a flag selecting an approximately second order convergence method, using an approximate orbital hessian. (default=.TRUE.) Parallel runs with SOSCF do not use MEMDDI. FULLNR = a flag selecting a second order method, with an exact orbital hessian. (default=.FALSE.) Parallel runs with FULLNR require input of MEMDDI. QUAD = a flag to pick a fully quadratic (orbital and CI coefficient) optimization method, which is applicable to FORS or non-FORS wavefunctions. QUAD may not be used with state-averaging. (default = .FALSE.) This converger can be used only in serial runs. JACOBI = a flag to pick a program that minimizes the MCSCF energy by a sequence of 2x2 Jacobi orbital rotations. This is very systematic in forcing convergence, although the number of iterations may be high and the time longer than the other procedures. This option does not compute the orbital Lagrangian, hence at present nuclear gradients may not be computed. (default = .FALSE.) This converger can be used only in serial runs. Note that FOCAS must be used only with FORS=.TRUE. in $DRT. The other convergers are usable for either FORS or non-FORS wavefunctions, although convergence is always harder in the latter case, when FORS below must be set .FALSE. --- the next apply to all convergence methods --- Keywords specific to each converger are described below. ACURCY = the major convergence criterion, the maximum permissible asymmetry in the Lagrangian matrix. (default=1E-5, but 1E-6 if MPLEVL, CI, or FMO is selected.) ENGTOL = a secondary convergence criterion, the run is considered converged when the energy change is smaller than this value. (default=1.0E-10) MAXIT = Maximum number of iterations (default=100 for FOCAS, 60 for SOSCF, 30 for FULLNR or QUAD) MICIT = Maximum number of microiterations within a single MCSCF iteration. (default=5 for FOCAS or SOSCF, or 1 for FULLNR or QUAD) NWORD = The maximum memory to be used, the default is to use all available memory. (default=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. .TRUE. means omit active-active rotations from the optimization. Since convergence is usually better with these rotations included, the default is sensible: for FOCAS: .TRUE., for FULLNR or QUAD: .FALSE. for FULLNR or QUAD, and for SOSCF: .TRUE. for ALDET/GUGA but .FALSE. for ORMAS/GENCI) It is seldom a good idea to enter this keyword. Some keywords that apply after convergence is obtained: CANONC = a flag to cause formation of the "standard Fock operator", used to generate canonical core and virtual orbitals. This may reorder the core by orbital energies. If the active space is also canonicalized, the active orbitals may also be reordered by energy. Whenever possible, the program will also attempt to canonicalize the active orbitals. (default=.TRUE.) VVOS = Valence Virtual Orbital generation, akin to the same keyword in $SCF, for MCSCF runs. The same restrictions (no core potentials, atoms H-Xe) apply. (default= .FALSE.) FINCI = NONE means skip regeneration of CAS-CI states over final converged orbitals. (default) = MOS use the final MOS, including any final canonicalization by CANONC, to regenerate the CAS-CI states matching the MOs. = NOS use the final NOS to regenerate the CAS-CI states. Note that CISTEP=ORMAS' natural orbital process will mix active subspaces, so an ORMAS natural orbital CI will not reproduce the MCSCF energies. This keyword is not implemented for CISTEP=GENCI or GMCCI. DIABAT = flag controlling construction of diabatic states, from the final MCSCF adiabatic states. This is presently programmed only for CISTEP=GUGA. See the $DIABAT input. (default is .FALSE.) 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. NPUNCH = MCSCF punch option (analogous to $SCF NPUNCH) 0 do not punch out the final orbitals 1 punch out the occupied orbitals 2 punch out occupied and virtual orbitals The default is NPUNCH = 2. NPFLG = an array for debug printing control. This is analogous to the same variable in $CIINP. Elements 1,2,3,4,6,8 make sense, the 8th step controlling debugging of the orbital optimization. In case you want to see normal output from all steps during all iterations, set NPFLG(10)=1. This may help trace problems that occur only after the first iteration. --- the next apply to SOSCF optimizations --- NOFO = number of FOCAS iterations before switching to the SOSCF converger. May be 0, 1, ... (default=1). One FOCAS iteration at the first geometry permits a canonicalization of the virtual space to occur, which is likely to be crucial for convergence. MCFMO = set to 1 to remove redundant orbital Lagrangian elements in FMO-MCSCF. Note that corresponding orbital rotations will still be optimised but not considered when deciding whether a run converged. This option is only in effect if detached bonds are present (for which redundant orbitals exist). Default: 1. (This variable is irrelevant except to FMO runs) --- the next three refer to FOCAS optimizations --- CASDII = threshold to start DIIS (default=0.05) CASHFT = level shift value (default=1.0) NRMCAS = renormalization flag, 1 means do Fock matrix renormalization, 0 skips (default=1) --- the next applies to the QUAD method --- (note that all FULLNR input is also relevant to QUAD) QUDTHR = threshold on the orbital rotation parameter, SQCDF, to switch from the initial FULLNR iterations to the fully quadratic method. (default = 0.05) --- The JACOBI converger accepts FULLNR options --- --- NORB, NOROT, MOFRZ, and FCORE as input --- --- all remaining input applies only to FULLNR --- except that JACOBI obeys four of these! Freezing any orbitals (FCORE, MOFRZ, NORB, NOROT) is incompatible with gradients, as the orbitals will not be fully optimized. Use frozen orbital options only with RUNTYP=ENERGY! DAMP = damping factor, this is adjusted by the program as necessary. (default=0.0) METHOD = DM2 selects a density driven construction of the Newton-Raphson matrices. (default). = TEI selects 2e- integral driven NR construction. See the 'further information' section for more details concerning these methods. TEI is slow! LINSER = a flag to activate a method similar to direct minimization of SCF. The method is used if the energy rises between iterations. It may in some circumstances increase the chance of converging excited states. (default=.FALSE.) FCORE = a flag to freeze optimization of all filled orbitals, which is useful in preparation for RUNTYP=TRANSITN jobs. Filled orbitals means not only chemical core, but also any inert valence orbitals below the active space. Setting FCORE automatically forces CANONC false. It may be useful to decrease TOLZ and TOLE in $GUESS by two orders of magnitude to ensure the filled orbitals are unchanged during MOREAD. (default=.FALSE.) MOFRZ = an array of orbitals to be frozen out of the orbital optimization step (default=none frozen). This list may contain active orbitals, as well as the filled orbitals. No more than 15 orbitals may be frozen. You probably want to toggle CANONC off too! --- the last few FULLNR options 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. Give NORB as two smaller than the number of MOs if you want to freeze out the top two virtual orbitals. (default=all orbitals present in the run). NOROT = an array of up to 250 orbital rotation pairs to be omitted from the optimization process. The program automatically deletes all core-core rotations, all act-act rotations if FORS=.TRUE., and all core-act and core-virt rotations if FCORE=.TRUE. 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. DROPC = a flag to include MCC core orbitals during the CI computation. The default is to drop them during the CI, instead forming Fock operators which are used to build the correct terms in the orbital hessian. (default = .TRUE.) ========================================================== ==========================================================

generated on 7/7/2017