Subject: RE: CCL:Gaussian98W Error with Opt & Freq

From: John Bushnell <[email-masked]>
Date: Fri, 1 Nov 2002 19:30:55 -0800 (PST)

Some typical things to try:

  *  Increase the maximum number of SCF cycles
  *  Set scf=qc
  *  Do an ROHF calculation first, then guess=read
  *  Look at the guess (using guess=only) and fix it (using guess=alter)
  *  Use a checkpoint file for the neutral, then change the charge and
     multiplicity and use guess=read
  *  Use a smaller basis set, and increase the size after you have
     successfully converged the SCF
  *  Using some combination of the above, drag Gaussian kicking and
     screaming to the desired state

  Good luck! - John

---------- Forwarded message ----------
Date: Fri, 01 Nov 2002 10:07:09 -0500
From: Connie Chang <[email-masked]>
To: [email-masked]
Subject: CCL:Gaussian98W Error with Opt & Freq

Hi --

I've optimized and gotten the normal modes of a molecule with charge 0
and multiplicity 1 with Gaussian without a problem.

I tried getting the same (OPT & FREQ) with the same molecule but with a
charge of 1 and a multiplicity of 2.  Unfotunately, the calculation ends
in error before completion with the following message:
Has anyone gotten this error before and what can be done to get around
this?  As I said, the neutral molecule case works fine, but the charged
one does not...
Any ideas would be great.

 It=199 PL= 6.24D-11 DiagD=TT ESCF=    813.462772 Diff=-3.93D-06 RMSDP=
5.97D-05.
 It=199 PL= 6.24D-11 DiagD=TT ESCF=    813.462758 Diff=-3.93D-06 RMSDP=
5.97D-05.
 It=200 PL= 6.24D-11 DiagD=TT ESCF=    813.462795 Diff= 9.27D-07 RMSDP=
5.97D-05.
          """""""""""""UNABLE TO ACHIEVE SELF-CONSISTENCE

          DELTAE=   0.2137E-04     DELTAP=   0.6244E-10

 Error termination via Lnk1e in C:\G98W\l402.exe.
 Job cpu time:  0 days 17 hours 23 minutes 36.0 seconds.
 File lengths (MBytes):  RWF=   60 Int=    0 D2E=    0 Chk=    1 Scr=
1

Thanks,
Connie

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