- #1
akonhell
- 2
- 0
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
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