1000 Basis functions limitation - Gaussian 09?

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SUMMARY

Gaussian 09 has a limitation on the number of basis functions for frequency calculations, as evidenced by the user's inability to complete a calculation with 1047 basis functions, resulting in a "2070 link die" error message. The user provided an input file with specific parameters, including memory allocation of 31GB and the use of the RB3LYP functional with solvent effects. Despite optimizing the molecule at the same level of theory, the calculation fails consistently beyond 1000 basis functions. The discussion suggests considering alternative computational chemistry software due to Gaussian's outdated technology.

PREREQUISITES
  • Understanding of Gaussian 09 input file structure
  • Familiarity with computational chemistry concepts, particularly frequency calculations
  • Knowledge of basis functions and their role in quantum chemistry
  • Experience with error diagnostics in Gaussian software
NEXT STEPS
  • Explore alternative computational chemistry software such as ORCA or Q-Chem
  • Research optimization techniques for large basis set calculations in Gaussian 09
  • Learn about memory management strategies in Gaussian 09
  • Investigate the implications of using different functionals and solvent models in frequency calculations
USEFUL FOR

This discussion is beneficial for computational chemists, researchers using Gaussian 09 for molecular simulations, and anyone encountering limitations with basis functions in quantum chemistry calculations.

akonhell
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Does anyone know if there is a limitation of the number of basis functions for freq calculation in Gaussian 09?

I have 2 freq calculations, one has 879 basis functions and the other one has 1047 basis functions. Gaussian 09 couldn't finish the 1047 basis function calculation no matter how much memory I gave the job.

Here is my input file

%nprocshared=1
%rwf=Mol1.rwf
%nosave
%mem=31GB
%chk=Mol1.chk
#p freq=noraman rb3lyp scrf=(check,solvent=methanol) nosymm guess=tcheck chkbas genchk geom=allcheck

I'd optimized the molecule at the same level of theory, so I used the check point file to do freq calculation and every time, I get 2070 link die message. There is no additional useful error message in the output file...The last line in the output file is:

" Leave Link 1110 at Sat Jul 12 17:32:22 2014, MaxMem= 1744830464 cpu: 3662.0"

I've searched Google and the forum for an answer to my question, but it didn't seem I could find it. I've been working on this calculation and other calculations in the past couple months, but this one calculation just keep holding me off, or every time I need freq calculation of more than 1000 basis function, I hit this brick wall.

I appreciate any input/ thought to this question!

Cheers!
A
 
Physics news on Phys.org
1. This is not a quantum physics question (in fact, it is not a physics question at all).
2. Just use a different program. Gaussian used to be a reasonable choice, but its technology is now >10 years behind the competition.
 
Thanks cgk! I'll try to move this to the appropriate section.

A
 

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