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

[Łukasz Miądowicz]

Thank you for your fast anwers.

Molpro only can add diffuse functions? what about polarization functions ?


Thank you,
Lukas


W dniu 21 kwietnia 2011 19:48 użytkownik Kirk Peterson
<kipeters at wsu.edu> napisał:
> 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
>> ul. Gabriela Narutowicza 11/12
>> 80-233 Gdansk, Poland
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
>



-- 
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