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

Multi-reference CC example input

Yuan_Liu
Topic Author
Offline
New Member

8 years 1 week ago #323 by Yuan_Liu

Multi-reference CC example input was created by Yuan_Liu

Hi all,

Does anybody have an example input file for multi-reference CC approach? I cannot find one in the MTEST file. Thanks!

Yuan

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

kallay
Offline
Administrator
Mihaly Kallay

8 years 1 week ago #324 by kallay

Replied by kallay on topic Multi-reference CC example input

Dear Yuan,
You will find sample inputs at
www.mrcc.hu/index.php/forum/users-corner...tireference-input#41

Best regards,
Mihaly Kallay

The following user(s) said Thank You: Yuan_Liu

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

Yuan_Liu
Topic Author
Offline
New Member

8 years 6 days ago #325 by Yuan_Liu

Replied by Yuan_Liu on topic Multi-reference CC example input

Dear Kallay,
Thanks for the example input file. It works.

Follow the example, I'm using Molpro to invoke MRCC to do MRCCSD calculation on CH3CN neutral ground state. While the MRCCSD energy given by the program is NAN, and in the CC iteration, the program also give energy of NAN. Please see the attachment for the output file.

I don't know what is the problem here. The memory is sufficient, and I also did MRCCSD calculation on other simple molecule like HCN, which doesn't seem to have this problem.

Attachments:

...csd_6s6p6d.txt

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

kallay
Offline
Administrator
Mihaly Kallay

8 years 5 days ago #326 by kallay

Replied by kallay on topic Multi-reference CC example input

Dear Yuan,
Unfortunately I cannot reproduce the problem, but I think that something is fundamentally wrong with your calculation. Something very strange happened, e.g., mrcc was executed in more than one copies in the same directory.

Best regards,
Mihaly Kallay

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

Time to create page: 0.040 seconds

Multi-reference CC example input

MRCC Login