Hello I am sysadmin for a small university cluster in Iceland.
I have been wondering about the correctness of results posted on one of the
webpages. Alternatively if there is something wrong with my installation of NWChem. It crashes repeatedly
when calculating C240 benchmark, but that is material for another thread.
Acording to the webpage above the results should be:
> Final RHF results
> ------------------
>
> Total SCF energy = -22.507927218024
> One electron energy = -71.508730162974
> Two electron energy = 31.201960019808
> Nuclear repulsion energy = 17.798842925142
However I am getting this:
> Final RHF results
> ------------------
>
> Total SCF energy = -22.495356286833
> One-electron energy = -71.634841064814
> Two-electron energy = 31.340641852839
> Nuclear repulsion energy = 17.798842925142
The two results only agree on "Nuclear repulsion energy" .
I get those results using version 6.0 and 5.1.
An alternate installation by an independent researcher also gets the same result a I do.
--
thanks for your time.
Best regards Anna Jonna.