[molpro-user] Linearly dependence of basis when expanding the basis
l.miadowicz at gmail.com
Thu Apr 21 17:48:10 BST 2011
Hello Molpro Users!
I got a question. I'm calculating electronic structure of diatomic molecule.
I want to calculate high excited states so my expanding the basis set.
I'm expanding the basis set that is given in molpro MANUALLY by
putting new coefficients.
Here's what I'm doing:
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"
Is there a way to determine which coefficient causes linearity of the
basis set ?
Can I find some information about this in the output file ?
Can molpro expand accurately and automatically the existing basis set
e.g. ECP2SDF ?
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
More information about the Molpro-user