A running error for the P state

Dear Prof. Kallay,

I am doing a calculation for Boron (1s^2 2s^2 2p). I defined MINP as I thougt it should be. The BII ground state has no problem, but the B p1/2 and p3/2 calculations run with errors. I cannot see where I did wrong. Is thereanything I missed? I attached the output, please help to have a look, thank you very much!

Best regards,

Yanmei

Dear Prof. Kallay,

We think this is perhaps caused by some bugs in mrcc2015 or mrcc2020, since we check our past calculation using mrcc2013 that has no this problems

For example, no matter how we define the open shell like
.OPEN SHELL
1
1/6
or
1/2

what we get the MINP seems have no valence orbials printed out, which all gives strings like
iface=dirac
calc=CCSD
mem=7500MB
refdet=vector
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

normally, there should be strings starting
1 1 1 1 1 1 0 0 0 .......1 1 1 1 1 1 0 0 0 ....

Thank you very much for your help!

Best regards,

Yanmei

Dear Yanmei,
I do not entirely understand this. You have a boron+ ion, which has four electrons. Thus, we should have four 1's in the occupation vector, and this is the case in your example.

Dear Prof. Kallay,

Thank you for your rapid reply. I may fail to describe my question: what we encoutered problem is Boron atom (5 electrons), not Boron + ion. Boron is one p valence-electron open-shelled system. One way to make the open-shelled calculation is first to prepare Boron + ion close-shelled reference state then add one electron in reference vector (let 0->1 in the alpha or beta string). Another possible way is to start a open-shelled calculation then remove unwanted occupied electrons (1->0). The two ways both work well in our past calculations. I don't know where's going wrong with new calculations, but I am staying tune and going to report my new findings, thank you for your help!

Best regards,

Yanmei