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 :)

CCSDT(Q) method not found in some systems

  • aannabe
  • Topic Author
  • Offline
  • New Member
  • New Member
More
6 years 5 months ago #600 by aannabe
CCSDT(Q) method not found in some systems was created by aannabe
Hello,
I have been running CCSDT(Q) for some atoms with pseudopotentials. I encountered issues where valence electron number is smaller than 4. Method=CCSDT(Q) will resort to CCSD(T) or Method=CC(3)(4) will not run at all. Is this method simply not implemented in this systems?
I attached the outputs for both, which have the inputs at the beginning of the file. I am using Molpro interface.
Thank you.
Attachments:

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

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
6 years 5 months ago #601 by kallay
Replied by kallay on topic CCSDT(Q) method not found in some systems
Please note that you cannot run a CCSDT(Q) calculation for 3 electrons, and in this case the method is automatically changed to CCSD(T).
The CC(N-1)(N) option is not available with molpro for N<5. You should use CCSD(T) or CCSDT(Q) instead.
Best regards,
Mihaly Kallay
The following user(s) said Thank You: aannabe

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

Time to create page: 0.038 seconds
Powered by Kunena Forum

MRCC Login