I have done the optimization of a complex of two molecules. Now I want to do the frequency calculation, but after few hours of calculation, I face with the error ( I attached). I used several options:
1- first time, only freq keyword
2-second time, freq keyword + scf=qc + ( grid=ultrafine)int
also I used rwf for more space. but still I see the error. Is there anyone to help
me to solve this problem. thank you in advance.
Dear Bojidarka B. Ivanova
I have donethe frequancy calculation first with "#p b3lyp/6-31g freq" but there was an error so I added the other keyword in some cases I could get the results but in some case no
Dear Sara,
I think you are running out of resources, I can't tell whether disk space or memory, are you specifying how much memory to allocate or you are using the default 100MW?
I know that it is in Windows, this is clear from the picture, what I was asking did you change your %mem in link0? under windows environment, if it was 32bit, you can increase it up to 1gb of memory, so try adding %mem=1gb in link0 section
also specify the %rwf=scratch_rwf.rwf in link zero to track its size during the calculation, if the size stops at 2gb, then it is the 32bit version problem, or your hard drive might be fat32 instead of ntfs which doesnt allow file size larger than 2gb
- Badges
- Science topic