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<DIV>Dear Molpro user,</DIV>
<DIV> 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. </DIV>
<DIV> In some other calculation, I met a
problem "ERROR: BASIS LINEARLY DEPENDENT OR WRONG S" </DIV>
<DIV>Eigenvalues of metric</DIV>
<DIV> </DIV>
<DIV> 1 .726E-08
.754E-07 .572E-06 .603E-06 .188E-05 .268E-05
.319E-05 .434E-05</DIV>
<DIV> </DIV>
<DIV> ERROR: BASIS LINEARLY DEPENDENT OR WRONG S<BR>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) ).</DIV>
<DIV> </DIV>
<DIV>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!</DIV>
<DIV> </DIV>
<DIV> With best wishes</DIV>
<DIV> </DIV>
<DIV> Haibo</DIV>
<DIV> </DIV>
<DIV>Haibo
Yi
<BR>Chemistry
Department
<BR>Pohang University of Science and Technology <BR>Pohang,
Korea
<BR>Phone:
82-54-279-2785
<BR>Email: <A href="mailto:hbyi@postech.ac.kr">hbyi@postech.ac.kr</A>, <A
href="mailto:haibo_yi@hotmail.com">haibo_yi@hotmail.com</A></DIV></BODY></HTML>