EOMCC excitation energies calculations

[ANKUSH THAKUR]

Dear DIRAC experts,

I am trying to calculate excitation energies using the EOMCC method for open-shell systems. However, I encountered the following error:

====  below this line is the stderr stream  ====
forrtl: severe (174): SIGSEGV, segmentation fault occurred

Could you please confirm whether EOMCC (EE) for open-shell cases is currently implemented in DIRAC?


Thanks and regards,
Ankush

[Andre Gomes]

dear ankush,

we haven't explored the use of the eom code for open-shell systems so one should not assume it works (which is what you're experiencing). 

unfortunately i can't sway whether that will be dealt with in the immediate future.

perhaps the electronic state(s) you're looking for can be obtained using the eom-ea or eom-ip implementations, so might be worth a try.

hope this helps.

best regards,

andre

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[ANKUSH THAKUR]

Dear Andre,

Thank you very much for your reply.

Regards,
Ankush