[molpro-user] ERROR: BASIS LINEARLY DEPENDENT OR WRONG S

[Tatiana Korona]

Dear Liming,

If you have an access to the molpro source, you can try to change in
src/scf/scfpr1.f, about line 210, 1.e-8 to something smaller:

      if(dmin.lt.1.d-8) then
        write(6,93)
   93   format(/' ERROR: BASIS LINEARLY DEPENDENT OR WRONG S')
        call fehler
      end if

to jump over this point, but you will probably have convergence problems
afterwards.

Best wishes,

Tatiana

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/kwanty/staff/tania/tania_en.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, 18 Apr 2005, Liming Wang wrote:

> Dear All:
>
> I realized this is not the first time for posting a problem of this
> type.
> I was trying to run a MP2/G3MP2Large calculations, and encountered
> this problem. Followed Dr. Kirk A Peterson's suggestion, I have
> checked the input geometry (passed by running a HF/6-31G*
> calculations) and the basis set (passed by running a MP2 calculation
> on HCOCl). Below is the output on the molecule I am interested.
> Thanks in advance for help!
> Liming
>
> -------------------
> Liming Wang
> School of Chemistry
> University of Leeds