Note:
Extra key-words and potential-energy types:
NO-INTRA-NONBE: Disables calculation of all intramolecular nonbonded interactions in the crystal routines NONBE/LIST. Is needed when special intramolecular form is used.
VDWINTRATERM: Enables use of special intramolecular VDW term. This asks for definition of this potential using keywords as A-EXPTERM-INTRA, EPSRULE-INTRA etc. Just add -INTRA to TINKER keyword. Note : not for VDW-14-SCALE , of course.
VDWTYPE WILLIAMS: Enables use of Williams-type vanderwaals function:E=A exp(B*rij)+ C/rij^6
MPOLE-SCALE [1 or 3 reals]: Scale all the multipole values by this number.
0.9 to account for neglect of electron correlatiion in SCF wavefunction.
Three numbers: separate scaling for charge,dipole,quadrupole (in this order).
VDW-INTRA/VDWPR-INTRA/HBOND-INTRA/CHARGE-INTRA: As normal keywords(without
-INTRA), but implies special intramolecular VDW term.
NOTE: DIPOLE IS NOT IMPLEMENTED FOR CRYSTAL, so dipole is always intramolecular
VDW2 [integer, 4*real]. Gives Williams type A, B and C values and possibly reduction factor for the atom type given by the integer number.
VDWPR2[2*integer, 3*real] Gives Williams type A, B and C values for the pair of atoms given by the integer number.
P1-EXPAND: Expand the crystal to P1 unit cell
NO-U-INNER: Do not use calculation of long-range correction to electrostatic
energy for polar space groups
See: B.P. van Eijck and J.Kroon, J.Phys.Chem, B 101 (1997), 1096-1100
NO-TAIL : Do not use calculation of tail correction for the dispersion energy.
DIELECTRIC-NONBE[real] : Give the dielectric constant to be used in intermolecular interactions (by nonbe/list). Normal DIELECTRIC eyword sets use in intramolecular interactions. Default is dielectric-nonbe=1.0
CHARGEINTRATERM: Controls the use of special intramolecular CHARGE term.
REP-CUTOFF[REAL]: Sets the cutoff distance in Angstroms for the Exponential (anisotropic) repulsion part within the general 6-Exp potential.
ANISO[integer,real] Reads in anisotropic repulsion parameter the atom type given by the integer
VDWRADIUS [integer,real] Reads in the van der Waals radius of the atom type given by the integer number. This radius is used in the damping of induction/dispersion by poldisp-damping.
POLDISP-DAMP [real] Sets the damping constant in the poldisp-damping function.
PAIRLIST related keywords:
PAIRLIST-TOL [REAL] : When the minimization has convergedm it is checked whether the energy will change more than this value upon creating a new nonbonded pairlist. If so the minimization is continued eith the new pairlist.
RESTART-TOL [REAL]: Whenever a new pairlist has been created, the minimizer will reset the search direction to the gradient if the energy changed more than this value. If not, than the minimization just continues with the next direction
PAIRLIST-SHIFT [REAL] If any parameter has changed more than this value, a new pairlist is made.
MINIMIZER related keywords
INITIAL-STEP [REAL] Determines the initial stepsize of the line-minimization. Should be taken such that the number of iterations in the first step is 1 or 2.
LARGE [REAL] If the RMS gradient exceeds this value another steepest descent step will be performed
BFGS Ask for BFGS variable metric optimization (default)
FLETCHER-REEVES, POLAK-RIBIERE, HESTENES-STIEFEL, SHANNO, LMQN, POWELL-BEALE, SHANNO-POWELL: Ask for any of these conjugate gradient algorithms
[GAMESS-OUTPUT: Print out a cartesian GEOMETRY file for input in GAMESS]