Dear community,
Is there any way to convert the .chk file to .fchk file WITHOUT using formchk tool of Gaussian software that strictly demand the compatibility of the Gaussian version?
I don't think there is a way to do this conversion without the gaussian formchk.
As you must know, the .chk file is written in a binary format and I don't think anyone has spent the time and resources necessary to build a tool to convert it without formchk (I might be wrong, people design new things daily). The binary format seems to be a design choice to minimize reverse engineering, but that is just my take on it.
In summary, I'd try to find a way to use formchk, as you have access to gaussian you should have access to formchk.
If you have gaussian installed on a linux machine than just type formchk and convert the chk file to fchk. else i don't think there's any other option.
Thank you. You know sometime I have to run a job on a hpc server with G16 and having a chk file. Then I load it on my PC that runs with G09. So I have a trouble to run g09 formchk to convert it.
If you are running the job on the HPC server through a script (most likely option) you could add some lines to convert the .chk into .fchk right after the calculation and make sure you always have it converted with the right version of gaussian.
The simplest way is to use the Chemcraft software (https://www.chemcraftprog.com/). Provides an easy conversion you ask about. Free of charge for 180 days of use.
Anatoly M Belostotskii Chemcraft can't open/read .chk files without formchk. If you try it will ask you to give a path to the formchk so it can use the tool to convert the files before reading any data (up to version 648b). So I don't think it solves this particular question.
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