Author Topic: too many cartesian basis functions  (Read 473 times)

brijesh

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too many cartesian basis functions
« on: May 16, 2017, 04:28:36 pm »
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

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Re: too many cartesian basis functions
« Reply #1 on: May 16, 2017, 08:32:41 pm »
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

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Re: too many cartesian basis functions
« Reply #2 on: May 17, 2017, 10:18:18 am »
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