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Published 20 hours ago • verified publisher icon nwchemgit

CCSDT calculation of hyperpolarizability failed

Open xiongyan21 opened this issue 4 years ago • 3 comments

CCSDT calculation of hyperpolarizability failed.

The ccsd(t) level calculation only gives ccsd hyperpolarizability and ccsd(t) energy, etc.

ccsdt.log ccsd(t).log

Very Best Regards!

xiongyan21 avatar Mar 22 '20 08:03 xiongyan21

Weird. This worked in the past but it isn’t tested regularly. If you have time to test old releases, it would help to know when it was broken.

Normally the TCE hash errors are caused by 2eorb but that’s not the case here.

jeffhammond avatar Mar 22 '20 16:03 jeffhammond

I have run the recently implemented ducc and the hyperpolarizability calculation sequentially using 5 threads,all at ccsd level, and it works! hfhyper6.log

ccsd.log

xiongyan21 avatar Mar 29 '20 09:03 xiongyan21

I don’t think DUCC and hyperpolarizability should be used together.

In any case, that CCSD works doesn’t mean CCSDT is fixed.

jeffhammond avatar Mar 29 '20 16:03 jeffhammond

I don't think so, either, and I just wish to show this two can work sequentially.

xiongyan21 avatar Mar 30 '20 02:03 xiongyan21