$OPTFMO group (relevant if RUNTYP=OPTFMO) This group controls the search for stationary points using optimizers developed for the Fragment Molecular Orbital (FMO) method. There is no restriction on the number of atoms in the molecule, whereas optimising FMO with standard optimizers (RUNTYP=OPTIMIZE) has a restriction to 2000 atoms (unless you rebuild your GAMESS appropriately). OPTFMO runs may be restarted by providing the updated coordinates in $FMOXYZ and, optionally, optimization restart data (punched out for each step) in $OPTRST (the data differs for each method). METHOD = optimization method STEEP steepest descent CG conjugate gradient BFGSL approximate BFGS numeric updates of the inverse Hessian, that do not require explicitly storing that matrix. HSSUPD numeric updates of the inverse Hessian Default: HSSUPD. HESS = initial inverse Hessian for METHOD=HSSUPD GUESS diagonal guess of 3 READ read from F38 (advanced option) Default: GUESS. UPDATE = inverse Hessian update scheme for METHOD=HSSUPD BFGS Broyden-Fletcher-Goldfarb-Shanno DFP Davidon-Fletcher-Powell Default: BFGS. OPTTOL = gradient convergence tolerance, in Hartree/Bohr. Convergence of a geometry search requires the largest component of the gradient to be less than OPTTOL, and the root mean square gradient less than 1/3 of OPTTOL. (default=0.0001) NSTEP = maximum number of steps to take. Restart data are punched at each step. (default=200) IFREEZ = array of coords to freeze during optimization. The usage is the same as for the similar option in $STATPT. IACTAT = array of active (not frozen) atoms in geometry optimizations, see $STATPT for its description. STEP = initial step factor. This multiplies the gradient to prevent large steps. The values of 0.1-0.2 are considered useful in the vicinity of minimum, and 0.5-1.0 is probably OK at the start. (default: 1) STPMIN = the minimum permitted value of dynamically chosen STEP size (see STPFAC). (default: 0) STPMAX = the maximum permitted value of dynamically chosen STEP size (see STPFAC). (default: 1) STPFAC = Dynamic adjustment of STEP. If the energy goes down considerably, the new STEP is set to the old STEP multiplied by 1/STPFAC, if the energy goes up significantly, STEP is set to STEP*STPFAC, both constrained by STPMIN and STPMAX. The default is 1, which means do not use dynamic adjustment. The value 0.9 may be useful if dynamically adjusted steps are desired. ========================================================== ==========================================================

generated on 7/7/2017