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restart a calculation using rest=3

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5 days 17 hours ago #940 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
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5 days 16 hours ago #941 by kallay
Dear Yanmei,
You should set nstate=3 in the second case.

Best regards,
Mihaly Kallay

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5 days 15 hours ago #942 by yanmeiyu
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

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