[molpro-user] UNREASONABLE NORM. CALCULATION STOPPED
hbyi at postech.ac.kr
Mon Jun 13 03:54:10 BST 2005
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
Pohang University of Science and Technology
Email: hbyi at postech.ac.kr, haibo_yi at hotmail.com
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