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Molden2.6 allows the calculation of charges fitted to the
ElectroStatic Potential (ESP) on a series of connolly surfaces.
(gamess/gaussian only)

molden esp.test > esp.out

      KEYWORDS:                                                Default
 
      ESPCH          triggers calculation esp charges
      NUMSURF=n      the number of connolly surfaces           (4)
      CONNSC=n.n     initial scalefactor vdwaals radii         (1.4)
      CONNINCR=n.n   increment scalefactor for next surface    (0.2)
      PTDEN=n.n      Density of points per Unit Area           (3.0)
 
      DIPX=n.n       specifies dipole moment to be fitted to
      DIPY=n.n       specifies dipole moment to be fitted to
      DIPZ=n.n       specifies dipole moment to be fitted to
 
      The default is not to fit the dipole moment
 
      After BESLER,MERZ,KOLLMAN J. COMPUT. CHEM.
 
Modified: Wed Feb 7 17:00:00 1996 GMT
Page accessed 3994 times since Sat Apr 17 22:01:45 1999 GMT