Subject: SCIPCM

From: "Pradyumna S. Singh" <[email-masked]>
Date: Thu, 10 Oct 2002 16:56:10 -0400

Hi,

I have been trying (unsuccessfully !) to do some ab initio studies on
trans-2,3-dinitro butene in solution. Typically I've employed DFT level of
theory with 6-31G basis set, and the SCIPCM model; Gaussian98.A11

However it has been impossible to optimise the structure in solution
(using the SCIPCM). What I usually end up with is the following :

-----------------------------------------------------------------------------
 E=-0.111166749562117D+04
 DIIS: error= 3.26D-01 at cycle   1.
 Fock symm off for IB=2 I1=    3 I=  113 J=   83 Cut=1.00D-04 Err=2.02D-04
 Fock matrix is not symmetric: symmetry in diagonalization turned off.
 T= 2927. Gap= 0.012 NK=0 IS=    1 IE=  220
          NO(<0.9)=   1  NV(>0.1)=   1  38.63e < EF 0.37e >EF  Err=5.6D-11
 RMSDP=2.01D+00 MaxDP=1.14D+02
 
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density matrix has no symmetry -- integrals replicated.
 Cycle   2  Pass 1  IDiag 1:
 RMSU=  1.92D+00    CP:  3.00D+00
 Compute SCI-PCM surface.
 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   
-------------------------------------------------------------------------------

Could someone kindly point out what the problem here is, and what could be
changed to make it work ? Any help/leads in the matter would be much
appreciated.

Thanks,
Pradyumna