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Date: Wed, 11 Apr 2007 11:34:42 -0400
From: "Petridis, Loukas" <petridisl@ornl.gov>
Subject: [NWCHEM] Fock dimesnion failure in SCF
To: nwchem-users@emsl.pnl.gov
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Hi everyone,

I have encountered some problems while running SCF geometry optimization with version 4.7. I get an error message at the very beginning of the calculation (Step 0, after the gradients have been computed) warning me about a dimension failure in the Fock pairs. 

It is surprising that the same script runs fine in version 4.7. Does anyone have any suggestions?

Thanks for your help!

Loukas


the complete error meaagae reads:

 Forming initial guess at     186.7s


 Starting SCF solution at     187.4s

 fock_pairs: dimension failure    10001
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
     0:
 ------------------------------------------------------------------------
 

and my input is standard:

start

geometry
 ...
end

basis 
 * library 6-31g**
end

driver
 maxiter 500
end

scf; print low ; end

task scf optimize


*********************************
Loukas Petridis

Postdoctorate Reasearch Associate
Center for Molecular Biophysics
Oak Ridge National Lab
Oak Ridge, TN 37830-6164, USA

tel: +1-865-576-2576