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restarting issue

  • prasenjitseal
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4 years 4 months ago #950 by prasenjitseal
restarting issue was created by prasenjitseal
Hi,

I have a restarting issue.

I want to use rest=1 while restarting my CCSDT(Q) calculation. However, when I did that, it seems that the calculations have started again without being restarted. I cannot find any such restart statement in my OUT.

I was wondering whether I am doing something WRONG in the input file.

Wondering should I use my original MINP file and add rest=1 line in the MINP.

basis=cc-pVDZ
calc=CCSDT(Q)
mem=2650GB
scftype=UHF
mult=2
rest=1

geom=xyz
14

C 1.136912000 -0.309836000 0.616480000
..............................................................................
..............................................................................

Best,
Prasenjit

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  • kallay
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4 years 4 months ago #951 by kallay
Replied by kallay on topic restarting issue
Dear Prasenjit,
Yes, you should just add rest=1 to your MINP file.
Please note that only the CCSDT part of the calculation will be restarted.
Best regards,
Mihaly Kallay

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4 years 4 months ago #952 by Nike
Replied by Nike on topic restarting issue
Dear Parsenjit,
Since there's currently no way to restart the perturbative corrections like (Q) in MRCC, the program will have to re-do CCSDT. If you have your fort.16 file saved, then the CCSDT should converge in fewer iterations than before, since it's starting from the converged cluster amplitudes stored in the fort.16.

With best wishes,
Nike

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