Re: CCL:Gaussian error message on charges fitted to el. potential

[Marc Lensink <marc.lensink &$at$& oulu.fi>]

angelo vargas wrote:
 >
 > #BP86/LanL2DZ gfinput Pop=CHelp Guess=(Read,Only)
 >  Density=Checkpoint  GEOM=Checkpoint
 >
 > Francl (CHELP) atomic radii used.
 >  GetVDW:  no radius for atom   1 atomic number  78.
 >  Error termination via Lnk1e in /usr/c4/sw/chempool/g98/l602.exe.
 >
 > Is there a way to introduce the VdW radius for Pt or another way of making
 the program calculate the charges
 Have a look at manual on the gaussian webpage, I believe you have to
 add ReadRadii to the keyword section and after the molecule definition
 put an empty line followed by 'Pt 3.5' (or whatever radius you want to
 give it. Check that webpage, it has loads of info. Furthermore, I'm
 not exactly sure if my syntax is correct.
 http://208.192.129.32/g98.htm
 Marc
 --
 Marc Lensink   http://www.biochem.oulu.fi/~lensink/
 dept of Biochemistry, Biocenter, University of Oulu
 PO Box 3000, 90014 Oulu, Finland
 tel +358 8 553 1139             fax +358 8 553 1141