[molpro-user] UNREASONABLE NORM. CALCULATION STOPPED
tania at tiger.chem.uw.edu.pl
Mon Jun 13 16:35:44 BST 2005
This problem has already appeared on the molpro-user list, see
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND
`The man who makes no mistakes does not usually make anything.'
Edward John Phelps (1822-1900)
On Mon, 13 Jun 2005, haibo yi wrote:
> Dear Molpro user,
> I met the this problem in the CCSD calculation with aug-cc-pVDZ plus a diffuse function. I have tried using shift=1 or more(up to 5). But the problem is still there.
> In some other calculation, I met a problem "ERROR: BASIS LINEARLY DEPENDENT OR WRONG S"
> Eigenvalues of metric
> 1 .726E-08 .754E-07 .572E-06 .603E-06 .188E-05 .268E-05 .319E-05 .434E-05
> ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
> But there is no basis linearly dependent problem if we do the same calculation CCSD using Gaussian or Aces II. But the acutal basis function used in the calculation is smaller. It seems Gaussian or Aces II automatically remove a few less important functions (I mean, which is related to the low eigenvalues of metric (less than 1E-08) ).
> Ihese problems are mainly caused by the additional basis functions. I have struggled with these problem more than one week. Could you tell me how to solve these problems? Thank you very much!
> With best wishes
> Haibo Yi
> Chemistry Department
> Pohang University of Science and Technology
> Pohang, Korea
> Phone: 82-54-279-2785
> Email: hbyi at postech.ac.kr, haibo_yi at hotmail.com
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