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 :)

ccmaxit keyword not properly applied

  • richard.kang
  • Topic Author
  • Offline
  • New Member
  • New Member
More
5 hours 26 minutes ago - 5 hours 25 minutes ago #1599 by richard.kang
ccmaxit keyword not properly applied was created by richard.kang
Hello,

This is a simple CCSDT calculation with a cc-pvtz.
I am new to MRCC so I apologize for apparent mistakes but I thought the ccmaxit keyword is supposed to increase the CC iterations upto whichever number I set. However, I wasn't able to adjust this number by setting this keyword though the energy decrease in CC iterations seems stable enough.
Is there a bug or am I using a wrong keyword?
Though the attached output is for CCSDT, the same issue was present for other cases such as CCSDTQP etc.

 

File Attachment:

File Name: mrcc_out.txt
File Size:49 KB


Thank you,
Richard
 
 
Last edit: 5 hours 25 minutes ago by richard.kang.

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

Time to create page: 0.038 seconds
Powered by Kunena Forum

MRCC Login