[molpro-user] Linearly dependence of basis when expanding the basis

[Łukasz Miądowicz]

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
>



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