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Large system : too many cartesian basis functions
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Topic: Large system : too many cartesian basis functions (Read 6494 times)
brijesh
Jr. Member
Posts: 18
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Large system : too many cartesian basis functions
«
on:
October 03, 2019, 09:20:53 AM »
Hi,
I am trying to run ridft for 370 atoms using Turbomole (huge) version. It gives me following error:
A HF calculation using the RI-J approximation will be carried out.
Allocatable memory for RI due to $ricore (MB): 500
Multipole approximation for Coulomb integrals is used
nbfao = 11544 , ndi4 = 10000
too many cartesian basis functions !
========================
internal module stack:
------------------------
molinp
========================
fatal error in molinp.
ridft ended abnormally
ridft ended abnormally
program stopped.
Can you please help me?
Thanks.
Best Regards,
Brijesh
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uwe
Global Moderator
Hero Member
Posts: 560
Karma: +0/-0
Re: Large system : too many cartesian basis functions
«
Reply #1 on:
October 03, 2019, 10:38:34 AM »
Hi,
this seems to be a rather old version of Turbomole. Those limits have been completely removed many years ago.
Could you tell us, please, which Turbomole version you are using (is printed in the header of each output)?
Regards,
Uwe
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brijesh
Jr. Member
Posts: 18
Karma: +0/-0
Re: Large system : too many cartesian basis functions
«
Reply #2 on:
October 03, 2019, 01:44:16 PM »
Dear Dr. Uwe,
Here is the version:
ridft (b-cn0104.hpc2n.umu.se) : TURBOMOLE V6.4 2 Apr 2012 at 15:30:49
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
I use:
define_huge
ridft -huge
Thank you.
Best Regards,
Brijesh
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Large system : too many cartesian basis functions