Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
Dear Professor,
Thank you for your efforts. I have executed the command for memory allocation, and it worked.
The calculation has completed successfully.
Best,
Gayathri
Dear Professor,
I am using the sobEDAw.sh script with Multiwfn and Gaussian for energy decomposition of a molecular complex. I have read the sobEDA paper and understood the flow of the calculation procedure. My issue is specifically related to the Gaussian memory and processor settings in the generated input files.
My system contains 213 atoms, divided into 2 fragments. I modified the script as per the sobEDAw analysis requirements, using the complex basis set.
After submitting the script, I got a "segmentation violation" error. I manually edited the memory and number of processors in the template.gjf file, after which the fragment calculations completed successfully.
However, during the promolecule state function calculation, I got the same segmentation violation error again. The .chk file was reported as invalid, and its file size was also unusually small. I was able to run the promol.gjf file manually by adjusting the memory and processor settings myself, but I'm unable to carry this fix forward to the remaining calculations.
I also tried modifying the script itself so that the memory and processor requirements would be automatically written into all subsequent input files, but I haven't been able to get this to work.
Could you please guide me on how to resolve this issue? I've attached the link to the relevant files for your reference.
Drive link: https://drive.google.com/drive/folders/ … drive_link
Thank you very much for your help.
Best regards,
K. Gayathri
Pages: 1