Does new version of NWCHEM provide T1 diagnostic for CC ?


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Gets Around
Quote:Mernst Jun 27th 6:08 am
No, an attempt was started in 2008 but it was never finished. If you are adventurous and want to play with the incomplete code, be aware that the existing routine only works with CCSDT or CCSDTQ calculations -- no CCSD or CCSD(T).

<snip>

It's the line "set tce:diagnt1 .true." that turns on the diagnostic. If you want to look at the source it's in src/tce/tce_diagnose_t1.F.


I have no idea if that code (which I wrote) is even remotely correct. Please please please do not rely upon it unless you have verified it with a third-party implementation.

Thanks,

Jeff