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

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/SJ2PR01MB805207BDEC2830B84952A8C2D685A%40SJ2PR01MB8052.prod.exchangelabs.com.

[peterso...@gmail.com]

Thanks Luuk.

best regards,  -Kirk

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/C8C3C46A-0881-4926-8967-A16172909C3A%40vu.nl.

[Visscher, L. (Luuk)]

Dear Kirk and other users,

This issue should be solved with commit 19c8a70147bacca128f641f609d0612afe503f6c which is now merged to the master and will be included in the upcoming DIRAC26 release. Thanks for reporting it.

best regards,

Luuk

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/266BCFBC-6CA4-434B-8253-E2EFDA67F6BE%40hxcore.ol.

[peterso...@gmail.com]

Dear Luuk,

this is great news - many thanks to  you and the other developers.

best regards,

-Kirk

To view this discussion visit https://groups.google.com/d/msgid/dirac-users/591A1BDD-9315-43BD-89B6-081630F016EA%40vu.nl.