[molpro-user] Linearly dependence of basis when expanding the basis
Kirk Peterson
kipeters at wsu.edu
Thu Apr 21 21:26:11 BST 2011
put print,basis at the top of your input. You should be able to see if there is another basis function(s) with nearly the same exponent(s).
What does the rest of your basis input look like?
-Kirk
On Apr 21, 2011, at 1:12 PM, Łukasz Miądowicz wrote:
> ok, I was doing it in that way.
>
> And going back to my way of calculations.
> For diatomic molecule KLi it looks like this
>
> 1) I'm putting
> one coefficient to s orbital of one atom
> e.g. s,K,33.00;
> and one coefficient to s orbital of the second atom
> e.g. s,LI,23.00;
>
> 2) I run molpro
>
> 3) I get an error "BASIS LINEARLY DEPENDENT OR WRONG S"
>
> And I want to now which coefficient is making my basis set linearly dependent.
> Can I find the answer in the *.out file ?
>
>
> Thank you,
> Lukas
>
> W dniu 21 kwietnia 2011 22:00 użytkownik Kirk Peterson
> <kipeters at wsu.edu> napisał:
>> You can add whatever you like:
>>
>> spd,C,cc-pVDZ;c;
>> f,C,2.0
>>
>
>
>
> --
> Department of Theoretical Physics and Quantum Information
> Faculty of Applied Physics and Mathematics
> Gdansk University of Technology
> ul. Gabriela Narutowicza 11/12
> 80-233 Gdansk, Poland
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