
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)
      ARESP          Write out input files for the aresp program
 
      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
 
      When constructing the atomspheres which make up the connolly surface,
      you can use as principle axis :

      AXIS-X,AXIS-Y,AXIS-Z

      (sometimes necessary when you want to reproduce symmetry)

      After the calculation a file called "esp.xyz" is created, which can
      be read in by molden and charges can be displayed by clicking the label
      button.

      After BESLER,MERZ,KOLLMAN J. COMPUT. CHEM.
 
