too many cartesian basis functions

[brijesh]

Dear All,

I have a molecular system with 432 atoms. I am trying to assign basis set def2-TZVP. It gives the following error:

nbfao =     12312 , ndi4 =     10000
too many cartesian basis functions !
MODTRACE: no modules on stack
<mobspy> : basget failed
define ended abnormally
define ended abnormally
program stopped.

Please suggest me how to resolve this problem.  Thank you.

Best Regards,
Brijesh

[antti_karttunen]

Hi Brijesh,

you could ask your system administrator (or Turbomole support) for so-called "huge" binaries. These will relax the atom number and basis set limits.

Best,
Antti

[uwe]

Hi,

it seems that you are using an old Turbomole version (V6.4 from 2012 or older) . Since several years the number of basis functions and atoms is not limited any more. So you either need the 'huge' version of your old Turbomole version, as Antti wrote, or a newer Turbomole release.

Regards,

Uwe