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howto:gaussian

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howto:gaussian [2025/10/17 09:43]
alopis [Easy Gaussian09 and Gaussian16 PBS creation and submission] 		howto:gaussian [2025/10/17 09:51] (current)
alopis [Easy Gaussian09 and Gaussian16 PBS creation and submission]
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 https://www.researchgate.net/post/How-can-I-res... https://www.researchgate.net/post/How-can-I-res...
  
-Very occassionally  a checkpoint file may be corrupted, so keeping the most recent backup copy of a good checkpoint (.chk) file can be helpful. Otherwise in these circumstances the calculation may need to be started from scratch - or the most recent molecular geometry (the coordinated of all the atoms) could be used from the Gaussian output (.log) file.+Very occassionally  a checkpoint file may be corrupted, so keeping the most recent backup copy of a good checkpoint (.chk) file can be helpful. Otherwise in these circumstances the calculation may need to be started from scratch - or the most recent molecular geometry (the coordinated of all the atoms) could be used from the Gaussian output (.log) file.  
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 +Please **recheck** your molecular **geometry very carefully** to ensure there are no issues - this will result in calculations which take much longer than necessary.
/app/dokuwiki/data/attic/howto/gaussian.1760687022.txt.gz · Last modified: 2025/10/17 09:43 by alopis

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