× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • 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 :)

property calculation via Dirac interface

More
2 weeks 3 days ago #903 by yanmeiyu
Dear MRCC experts

I would like to know if mrcc can do property calculation for a general operator via Dirac interface. I tried a calculation. The output seemingly showed that mrcc did not calculate the property as I asked for. Is it true or did I do anything wrong? I attached my dirac and mrcc output, thank you very much!

Best regards,

Yanmei

File Attachment:

File Name: Cd.out.txt
File Size:15 KB

File Attachment:

File Name: Cd_Cd.out.txt
File Size:174 KB
Attachments:

Please Log in or Create an account to join the conversation.

More
2 weeks 3 days ago #904 by kallay
Dear Yanmei,
I am not so familiar with the specification of properties in the Dirac input, but the property integrals read by mrcc seem to be dipole length integrals.
Mrcc seems to function correctly. It reads the property integrals from the MDPROP file and calculates the property, the dipole moment, which is zero for an atom.

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

More
2 weeks 2 days ago #905 by yanmeiyu
Dear Prof. Kallay,
Thank you. By print out MO mtx elements, I find the print out always start with X,Y,Z DIPLEN even I have no demand, then followed by those for my defined operator. In this cases, MRCC will read only X,Y,Z DIPLEN integral data? I attached a file with property integral data printed explicitly. Thank you very much!
Best regards,
Yanmei

File Attachment:

File Name: Cd_Cd.out.zip
File Size:265 KB
Attachments:

Please Log in or Create an account to join the conversation.

More
2 weeks 1 day ago #906 by kallay
Dear Yanmei,
I have checked the code: mrcc expects a label starting with X, Y, or, Z for the property. So your property should be labelled, e.g., 'XHeff_EDM', and then it will hopefully work.

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

More
12 hours 50 minutes ago #911 by yanmeiyu
Dear Prof. Kallay,

As your suggestion, we obtained the output for our defined operator, hope we can get interesting results, thank you very much for your help!

Best regards,

Yanmei

Please Log in or Create an account to join the conversation.

Time to create page: 0.023 seconds
Powered by Kunena Forum