Posted by Els van Besien, Dra. on November 18, 2004 at 09:53:38:
Dear Molcas-users,
In the scf.out of a calculation with PCM (solvent), I found the following lines in the output:
INTER: too many iterations
ATTENTION: THE SURFACE OF A TESSERA IN SPHERE 3 IS NEGLECTED
(and the same for sphere 4 to 30, although I have only 26 atoms)
Does anyone know what this means and if it is something to worry about?
To invoke PCM, I added the following in seward.in:
RF-input
PCM-model
solvent
acetone
conductor version
End of RF-input
All comments are welcome,
Els van Besien