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formatted checkpoint file error

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aitouna

发布时间: 2020-1-11 03:12

正文摘要:

Hello everybody, I tried to convert a chk file to fchk using the formchk utility of gaussian software, but i obtain message error (screenshot). Need your helps.

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liyuanhe211 发表于 Post on 2020-1-11 13:33:13

aitouna 发表于 2020-1-11 05:57
Dear Professor Tian Lu,
You are completely right, i just verified the LOG file, my colleague did th ...

It's (generally) not possible to get the wavefunction from the log file as the required information are not there. Chk files are version dependent, but fchk files are (generally) not. Just let your colleague convert the chk file to fchk file on his computer using the corresponding formchk program.

aitouna 发表于 Post on 2020-1-11 05:57:30

Dear Professor Tian Lu,
You are completely right, i just verified the LOG file, my colleague did the calculation using gaussian 16 and send me the results. I didn't know this information. thank you professor.
But in purpose to generate the wfn file, we use the chk file, how can i generate this file ? can we use the LOG file ?

Sincerely

sobereva 发表于 Post on 2020-1-11 04:42:59

1 You should ensure that the task has successfully finished
2 Note that .chk file is platform and version dependent. For example, it is impossible to use formchk in Windows version of Gaussian to convert .chk file generated by Linux Gaussian, it is also impossible to use e.g. formchk in G16 to convert .chk file yielded by G09.

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