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  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

A running error for the P state

  • yanmeiyu
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3 years 9 months ago #912 by yanmeiyu
A running error for the P state was created by yanmeiyu
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

File Attachment:

File Name: B.zip
File Size:28 KB
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3 years 9 months ago #916 by yanmeiyu
Replied by yanmeiyu on topic A running error for the P state
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

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  • kallay
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3 years 9 months ago #917 by kallay
Replied by kallay on topic A running error for the P state
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.

Best regards,
Mihaly Kallay

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  • yanmeiyu
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3 years 9 months ago #920 by yanmeiyu
Replied by yanmeiyu on topic A running error for the P state
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

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