When we calculate a Single point energy using the CCSD(T) level, we have met a error of MaxDisk space. We have tried to apply the "# MaxDisk = 5000MB" line in a input file but it could not change the Default Routine line.
The Gaussian03 Manual says "...CCSD, CCSD(T), QCISD(T), and BD(T) energies have fixed disk requirements proportional to ON3 which cannot be limited by MaxDisk...".
Hence, I am not sure whether it is possible to force MaxDisk to work for your calculation in G03
Manual location here: http://bohr.chem.gac.edu/docs/g03man/g_ur/k_maxdisk.htm
The only other possibility is to change the file default.route (in Unix/Linux) or default.rou (in WIndows) instead of the input file - try that - however, the G16 manual says "The scratch disk space is set unlimited by default," so it seems better to leave it unspecified and let the program figure it out -
Dear Allen Clabo,
Thanks for your guides, I have changed the Default Routine line of MaxDisk through amending the default.rou file (in WIndows). However, I still can not calculate Single point energy by using CCSD(T), the error still exists, although the same input file of MP2 run very well. Could it be due to too small computer configuration (RAM = 8GB)? or too big molecules (About 8-15 atoms - N, O, C)?
Best regards.
Dear Turbasu Sengupta,
Thanks for your vital response. But I can really not understand the statement: "...CCSD, CCSD(T), QCISD(T), and BD(T) energies have fixed disk requirements proportional to ON3 which cannot be limited by MaxDisk...". What is ON3?
Best regards.
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