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

[Kirk Peterson]

Dear Lukas,

your case sounds very simple - have you tried printing the basis to see if the program actually
did what you thought you were asking it to do?  A snippet of your input would be quite useful in
this case.

In general one can use the "even" directive to automatically generate an even tempered extension of
your original basis set:

spd,C,cc-pVDZ;c;
sp,C,even,2

would generate two additional (diffuse) s and p functions by a simple even tempered extension of the two most
diffuse s and p functions in the cc-pVDZ basis set.

regards,

Kirk


On Apr 21, 2011, at 9:48 AM, Łukasz Miądowicz 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 ?
> 
> 
> Thanks
> 
> Lukas
> 
> -- 
> Department of Theoretical Physics and Quantum Information
> Faculty of Applied Physics and Mathematics
> Gdansk University of Technology
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> 80-233 Gdansk, Poland
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