[molpro-user] Linearly dependence of basis when expanding the basis
l.miadowicz at gmail.com
Thu Apr 21 21:12:01 BST 2011
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
and one coefficient to s orbital of the second atom
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 ?
W dniu 21 kwietnia 2011 22:00 użytkownik Kirk Peterson
<kipeters at wsu.edu> napisał:
> You can add whatever you like:
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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