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

[Kirk Peterson]

You can add whatever you like:

spd,C,cc-pVDZ;c;
f,C,2.0

-Kirk


On Apr 21, 2011, at 12:35 PM, Łukasz Miądowicz wrote:

> 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
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user