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 :)

CCSDTQ gopt error

  • jlievin
  • Topic Author
  • Offline
  • New Member
  • New Member
More
2 weeks 8 hours ago #1440 by jlievin
CCSDTQ gopt error was created by jlievin
Dear all,
I'm running geometry optimizations on the ground state of the GeH radical using CCSDTQ with VnZ basis sets. It works for VDZ and VTZ but stops on the following error with VQZ:  Invalid number of roots! Input and output files are attached.

Thanks for any help,

Jacky 
Attachments:

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

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
2 weeks 7 hours ago #1441 by kallay
Replied by kallay on topic CCSDTQ gopt error
Dear Jacky,
Something is not consistent. The CCSDTQ calculation the output file of which you posted stopped in the middle of the Lambda-equation iteration without any error message.
Best regards,
Mihaly Kallay

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

  • jlievin
  • Topic Author
  • Offline
  • New Member
  • New Member
More
2 weeks 4 hours ago #1442 by jlievin
Replied by jlievin on topic CCSDTQ gopt error
Dear Mihaly,
Thank you for your answer. Sorry, it seems that the file I sent you has been truncated.
Here's a new one.
Best Regards,
Jacky 
Attachments:

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

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
1 week 6 days ago #1443 by kallay
Replied by kallay on topic CCSDTQ gopt error
Dear Jacky,
The problem is that the occupation of the HF orbitals is changing during the geometry optimization steps.
You should set the occupation in the MINP file:
occ=9,4,3,1/9,3,3,1
 
Best regards,
Mihaly Kallay
The following user(s) said Thank You: jlievin

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

Time to create page: 0.041 seconds
Powered by Kunena Forum

MRCC Login