Subject: G:Problem in DFT job

From: "M. Nicklaus" <[email-masked]>
Date: Thu, 20 Feb 1997 16:27:56 -0500 (EST)

Dear CCL'ers,

I am trying to run an optimization (actually, a PES scan, but
I don't even get that far), using the following route section:

# B3LYP/6-31G(d) Guess=Read Opt=(VeryTight,CalcFC,AddRedundant)

The job calculates one energy, and then crashes with the error message

 DenBas #2 allocation failure:  iend,mxcore=     91944     17059
 Error termination via Lnk1e in /usr/programs/g94/l1101.exe.

(Previously, I ran the job with the exact same structure with 
the route section
# B3LYP/6-31G(d) Guess=Read Opt=(Tight,AddRedundant)
This job *didn't* crash; but then, the optimization never converged.
This was the reason I switched to "VeryTight,CalcFC".)

Any suggestions as to what's going wrong, and how to fix it?

Thanks in advance for all responses.

Marc

------------------------------------------------------------------------
 Marc C. Nicklaus                        Lab. of Medicinal Chemistry
 e-mail: [email-masked]               National Cancer Institute, NIH
 Phone:  (301) 402-3111                  Bldg 37, Rm 5B29
 Fax:    (301) 496-5839                  BETHESDA, MD 20892-4255    USA
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