$PCMITR group (optional, for IEF=-3 or -10 in $PCM) This group provides control over the iterative isotropic IEF-PCM calculation. See C.S.Pomelli, J.Tomasi, V.Barone Theoret.Chem.Acc. 105, 446-451(2001) H.Li, C.S.Pomelli, J.H.Jensen Theoret.Chem.Acc. 109, 71-84(2003) MXDIIS = Maximum size of the DIIS linear equations, the value impacts the amount of memory used by PCM. Memory=2*MXDIIS*NTS, where NTS is the number of tesserae. MXDIIS=0 means no DIIS, instead the point Jacobi iterative method will be used. (Default=50) MXITR1 = Maximum number of iters in phase 1. (Default=50) MXITR2 = Maximum number of iters in phase 2. (Default=50) note: if MXDIIS is larger than both MXITR1 and MXITR2 MXDIIS will be reset to be the larger of these two. THRES = Convergence threshold for the PCM Apparent Surface Charges (ASC). (Default=1.0D-08) THRSLS = Loose threshold used in the early SCF cycles when the density change is above DENSLS. If THRSLS < THRESH, this option is turned off. Default is 5.0D-04. DENSLS = If the density change is above DENSLS the loose threshold THRSLS applies. (Default = 0.01 au) IDIRCT = 1, Directly compute the electronic potential at each tessera and the ASC potential at the electronic coordinates, with no disk storage. (Default) 0, Compute and save above data to hard disk. Keywords for region wise multipole expansion of ASCs in approximating interaction among tesserae: (C.S.Pomelli, J.Tomasi THEOCHEM 537, 97-105(2001)) IMUL = Region wise multipole expansion order in the approximate interaction among tesserae. = 0, Neglected (Only for test purposes) = 1, Monopole = 2, Monopole+Dipole = 3, Monopole+Dipole+Quadrupole (Default) RCUT1 = Cutoff radius (Angstrom) for mid-range interactions among tesserae. Default=15.0 A If RCUT1 is larger than your molecule, the option is effectively turned off. RCUT2 = Cutoff radius (Angstrom) for long range interactions among tesserae. Default=30.0 A The remaining keywords apply only to PCM calculations with a QM/EFP solute (see Li et al.) Keywords for region wise multipole expansion of ASCs in approximating interaction between ASCs and QM region: IMGASC = 1, Use region wise multipole expansion of ASCs to compute the ASC potential at QM region. 0, no use of the multipole expansion method. (default) RASC = Cutoff radius (Angstrom) for used of the IMGASC multipole expansion (Default=20.0 A) Keywords for multipole expansion of the QM region in approximating the QM region potential: IMGABI = 0, multipole expansion of the QM region is turned off (default). 1, turn multipole expansion of the QM region on. RABI = Cutoff radius (Angstrom) for used of the IMGABI multipole expansion (Default=4.0 A) Keywords for the coupling of PCM and EFP polarizability tensors: IEFPOL = 1, PCM ASCs induce EFP dipoles.(default) 0, PCM ASCs do not induce EFP dipoles. REFPOL = When IEFPOL=1, if the distance (Angstrom) between a polarizability point and a tessera is less than REFPOL, they are considered too close and the field from the tessera will not induce dipole for the polarizability point. Default=0.0 A means always induce the dipole. ========================================================== ==========================================================

generated on 7/7/2017