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

restart a calculation using rest=3

yanmeiyu
Topic Author
Offline
Senior Member

3 years 9 months ago #940 by yanmeiyu

restart a calculation using rest=3 was created by yanmeiyu

Dear MRCC experts,

I am using MRCC2015. I want to use rest=3 to convergent my desired roots. Following the mannual, I first obtained a series of roots using LR-CCS, then I add rest=3 / 1 3 5 in MINP, but when I try to restart the calculation, I fails with error reading "end-of-file during read, unit 57, file /home/yym/work/MRCC/ArXIV/fort.57" What should I do if I want to ust rest 3 to get my desired root in a LR-CCSD calculation? Thank you very much!

Best regards,

Yanmei

File Attachment:

File Name: fort.57.txt
File Size:0 KB

File Attachment:

File Name: Ar.txt
File Size:30 KB

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

kallay
Offline
Administrator
Mihaly Kallay

3 years 9 months ago #941 by kallay

Replied by kallay on topic restart a calculation using rest=3

Dear Yanmei,
You should set nstate=3 in the second case.

Best regards,
Mihaly Kallay

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

yanmeiyu
Topic Author
Offline
Senior Member

3 years 9 months ago #942 by yanmeiyu

Replied by yanmeiyu on topic restart a calculation using rest=3

Dear Prof. Kallay,

Yes, nstate=3 just gave me the correct output, so here 1 means the ground state, and 3 and 5 are excited states, thank you very much!

Best regards

Yanmei

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

Time to create page: 0.039 seconds

restart a calculation using rest=3

File Attachment:

File Attachment:

MRCC Login