The Crystal Programming Language Forum

Can't restart freq calculations

I am having a hard time running frequency calculations on my molecules using CRYSTAL. My calculations are taking more than 10 days to complete and are timing out. This would not be a huge issue if I could restart the calculations from the ending point using the “restart” key word but the script is not printing the freqinfo.dat file into a file that I can access such as the output file. Instead, it looks like it prints it to a temp file which is deleted when the calculation terminates in any way. So, because of this I cannot restart my calculations from anywhere except the beginning and since they take so long to run I essentially cannot complete my calculations! Would anyone be willing to look at the script I am using and let me know what I need to change so I can have the files optinfo.dat and freqinfo.dat print to my output directory so I can restart calculations from where they left off? If so, please email me at tac219@lehigh.edu so I can send you the script since I cannot upload a .txt file. My research is grinding to a complete halt because of this issue! Thank you in advance for your help!

Hi @tac219 !

I don’t know anything about Crystal Reports, but it might just be the case that you are using Crystal Reports here? This is the forum of the Crystal programming language which is something different.

If you are still using Crystal (not Reports), would you mind sharing your .cr file?

Hmmm maybe I am in the wrong place, I am looking for help with CRYSTAL - the computational chemistry tool.

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Seems like the wrong place, then. Never heard of that before :smiley: