Dear All,
I was optimizing a big molecule (222 atoms) using DFT theory. I was using opt+freq option. This job is crashed due to error saying "Error termination in NtrErr:" Unfortunately,while trying to restart job, logfile is replaced by new one.
So, I have two questions as follows:
1. What Is the solution to this problem?
Also,
2. Is it possible to extract last optimized geometry using RWF file or CHK file?
Hakan Kayi
Dear Mandar,
You can use the G09's FORMCHECK utility.
On Linux terminal window, go to the directory where your CHK file is stored.
Then type:
formchk FileName.chk FileName.fchk
This command will create a new formatted fchk file, which GaussView is able to open and lets you to see and extract your last optimized geometry!
Best regards.
Hakan
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