Subject: Consistency failure with Gaussian 98

From: Helene BOLVIN <[email-masked]>
Date: Tue, 23 May 2000 14:39:24 +0200

Hallo

I perform DFT geometry optimization with Gaussian 98.

And very often, after one or many cycles of the geometry optimization,
I get a consistency failure, always at the 3rd cycle of the SCF
procedure.

Cycle   3  Pass 1  IDiag 1:
 RMSU=  2.33D-02    CP:  2.63D-01 -2.55D-01
 Warning!  Spurious integrated density:
 NE=   58 NElCor=    0 Integral=   58.10848 Tolerance=1.00D-03
 Consistency failure #2 in CalDSu.
 Error termination via Lnk1e in /usr/local/chemistry/g98/l502.exe.

I have tried to restart with many options, as previously proposed in
CCL:
INT=GRID=UltraFine.
SCF=NoVarrAcc
Int=Rys1E
but none works.

The only way I have found is to perform a QC procedure for this point,
and then start the geometry optimisation from this point til the next
failure.
But it is quite tedious.

I would be pleased if any one has a better proposition.

Helene Bolvin

--
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Helene BOLVIN
Institutt for kjemi                      tlf: (+47) 77 64 40 61
Universitetet i Tromsoe                  fax: (+47) 77 64 47 37
N-9037 TROMSOE
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