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Combining rest=1 and rest=2

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1 year 2 months ago #535 by Nike
Greetings!
If I want to do CC(6) with rest=2, but it crashes after CC(5), rest=2 starts all the way back from CC(2) and rest=1 will only give me CC(6) from the fort.16 of CC(5), without calculating CC(5)(6).

If a job crashes at CC(5), is there a way to get CC(5)(6) and CC(6) with only 1 run, using the fort.16 from the completed CC(5)?

With best wises!!
Nike

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1 year 2 months ago #536 by kallay
Replied by kallay on topic Combining rest=1 and rest=2
Sorry, I do not understand. CC(6) with rest=2 should work. If it crashes, please post the output file.

Best regards,
Mihaly Kallay

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1 year 2 months ago #545 by Nike
Replied by Nike on topic Combining rest=1 and rest=2
Dear Mihaly,
Sorry for taking so long to reply. I wanted to try again just to make sure the behavior I was describing was correct, but the cluster has been down all week.

I finally lost patience and ran on a different machine.
As I remembered before, rest=2 starts all the way back from CCSD and repeats the CCSD, CCSD(T), CCSDT, CCSDT(Q), CCSDTQ, and CCSDTQ(P) from before.

Ideally I'd be able to combine rest=2 with rest=1 and get CCSDTQP(H) and CCSDTQPH by reading in the CCSDTQP amplitudes and doing CC(5)(6) and CC(6) in a "rest=2" type way (ie. running the program just once).

Instead I have to use rest=1 with CC(5)(6), wait until it finishes and then run CC(6) with rest=1.


With best wishes,
Nike

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1 year 2 months ago #546 by kallay
Replied by kallay on topic Combining rest=1 and rest=2
Dear Nike,
Currently the two-step procedure is the only option, rest=1 cannot be combined with rest=2 in one run.

Best regards,
Mihaly Kallay

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