| 5:27:01 AM PDT - Thu, Oct 28th 2010 |
|
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.