starting from the previous HF guess

[Marta Gałyńska]

Hello,

I have a quick question. After using DIRAC19, I have switched to DIRAC24.
How can I start a calculation from the previous HF guess? In DIRAC19, I used DFCOEF for this purpose, but it seems that this option is no longer available.

Best,
Marta

[peterso...@gmail.com]

Hi Marta,

 

One uses the CHECKPOINT.h5 file now instead.

 

Best regards,  -Kirk

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[Hans Jørgen Aagaard Jensen]

Yes, but why not switch to the newest version, DIRAC25 …

 

Best regards, Hans Jørgen.

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[Marta Gałyńska]

Well, we will probably switch to DIRAC25 soon, but I assume the process of getting information from the checkpoint will be similar to DIRAC24. 

So, could you please share exactly how to restart HF from the CHECKPOINT.h5 file? 

Best wishes,

Marta

———————————————————————————————————
Dr Marta Gałyńska

Institute of Chemistry
Nicolaus Copernicus University
Toruń, Poland

room: 213B

e-mail: marta.g...@gmail.com, marta.g...@umk.pl

[peterso...@gmail.com]

Dear Marta,

 

The --incmo and --outcmo work the same as usual except now they transfer the file CHECKPOINT.h5 instead of DFCOEF.

 

Best wishes,

 

-Kirk

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[Marta Gałyńska]

Dear Kirk,

It seems I tried to make things much more complicated than they actually are. 🙂

Thank you so much.

All the best,

Marta

———————————————————————————————————
Dr Marta Gałyńska

Institute of Chemistry
Nicolaus Copernicus University
Toruń, Poland

room: 213B

e-mail: marta.g...@gmail.com, marta.g...@umk.pl

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[peterso...@gmail.com]

Dear Marta,

 

If it helps, I did the same thing when I made this transition   :^)

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/CAKxgCpF%2BNj7zF%3DdQ5cKuoq%3D-iRNifHYn3BODVFYowbbJsxN4aQ%40mail.gmail.com.