[molpro-user] Linearly dependence of basis when expanding the basis
tania at tiger.chem.uw.edu.pl
Thu Apr 21 18:37:49 BST 2011
You should start from replacing default thresholds for integrals, e.g.
Afterwards, if you still have this problem, you could try what is probably
written in your output, i.e. add throvl=1.e-9 in the same line.
On Thu, 21 Apr 2011, £ukasz Mi±dowicz wrote:
> 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 ?
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
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