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.