Re: [dirac-users] EAMF and Gaunt
Hans Jørgen Aagaard Jensen
I see you just asked again about this. Would you post the output from the failing run?
Hans Jørgen.
Fra:
"'Peterson, Kirk A' via dirac-users" <dirac...@googlegroups.com>
Svar til: "dirac...@googlegroups.com" <dirac...@googlegroups.com>
Dato: tirsdag den 1. april 2025 kl. 20.13
Til: dirac-users <dirac...@googlegroups.com>
Cc: "Bonar, Brooke" <brooke...@wsu.edu>
Emne: [dirac-users] EAMF and Gaunt
Dear Dirac experts,
Is there a reason why when we try to use the new extended AMF routine (eamf) in X-AMFI with Gaunt turned on we get the error:
Gaunt not implemented for SOFOCK
This happens before the 1st iteration of the DHF. The new AMF routine works, just not EAMF. From the paper that introduces this method, Gaunt was included for CdF6, so I’m not sure what we are doing wrong. We are using a fresh build of Dirac25.
Best regards,
-Kirk
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peterso...@gmail.com
Dear Hans Jørgen,
In re-running this input just now to get a “fresh” failed output, I thought I spotted the problem in that I specified .DOSSSS in my molecular input. Alas, commenting this out didn’t help. I did use that keyword for both atoms however per the manual’s tutorial. Failed output attached.
Best regards,
-Kirk
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Hans Jørgen Aagaard Jensen
Hi
Try to add
**INTEGRALS
*TWOINT
.AOFOCK
to the input file. Does that work?
Best regards, Hans Jørgen.
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peterso...@gmail.com
Hi,
That worked! Thank you.
Best regards, -Kirk
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