Subject: Problems with SCIPCM in G98

From: Luca Schiaffino <[email-masked]>
Date: Tue, 16 Nov 1999 15:33:05 +0100

Dear CCLers,

I am having problems with SCIPCM calculations with Gaussian 98.
My route section is:
 
#p b3lyp/Gen gfinput nosym scf=direct scrf=scipcm test

and the ending lines of output files are:

Polarization charges will be scaled so the total potential
   on the cavity surface equals zero in a conducting medium
 Close points will be merged for conductor scaling
 The A and C matrices will both be stored in memory
 (1/(4*pi)) * flux of nuclear E-field thru cavity surface =  
0.10273141D+03
 (1/(4*pi)) * flux of solute E-field thru cavity surface =  
0.15156553D+00
 (1/(1-1/epsi)) * unscaled total surface polarization charge =  
0.15156554D+00
 (1/(1-1/epsi)) * scaled total surface polarization charge = 
-0.64155753D-02
 (1/2) * solvent-solute interaction energy =  -0.20778695D-01
 WARNING!  Serious error in surface integrals.
 It is probable that some of the solute is outside the cavity and/or
parts of the cavity surface cannot be reached from the origin.
 Try more integration points or a different set of  integration origins.
 Surface Problems in SciFoc
 Error termination via Lnk1e in
/usr/local4w/packages/COMSoft/gaussian/alpha/g98.A6/g98/l502.exe.
 Job cpu time:  0 days  0 hours 16 minutes 51.0 seconds.

What is strange is that the same calculation with the very same input
file runs successfully under Gaussian 94.
I suspect that some defaults have been changed in Gaussian 98.

Any suggestions are welcome.

				Luca Schiaffino