KRCI bug in Dirac25?

[Peterson, Kirk A]

Perhaps this is a known issue, but a fairly straightforward KRCI on the Am atom fails with no determinants found (in any symmetry).  The same input works fine with Dirac21.  An input snippet is given below.

 

Regards,  -Kirk

 

 

*SCF

.CLOSED SHELL

 44 44

.OPEN SHELL

 1

 7/0,14

*KRCI

.CI PROGRAM

LUCIAREL

.INACTIVE

 21 19               # freeze through 6s and 5p

.CIROOTS

 7u 1

.GAS SHELLS

 3

 4 6 / 0 3               # 6p

 13 15 / 1 7           # 7s and 5f

 15 15 / 17 23

 

[Peterson, Kirk A]

Dear Dirac experts,

I thought I would repost the issue below since I don’t think it generated a response before. This issue also seems to occur as far back as Dirac23. The same problem seems to occur for all open-shell actinide atoms from Am onwards.

best regards,

-Kirk

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[Visscher, L. (Luuk)]

Dear Kirk,

Thanks, for the reminder. I’ll note it as an issue to look at at the upcoming DIRAC developer hackathon.

best regards,

Luuk

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[peterso...@gmail.com]

Thanks Luuk.

best regards,  -Kirk

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