| 4:42:11 PM 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.
Turns out there is an error in the input deck of the example. I have updated the example, but below is the wrong piece. The input deck does generate the numbers are they are given on the web pages.
To make the input deck correct, replace the basis block in your input with the one below:
basis
C SP
0.1675097360D+02 -0.7812840500D-01 0.3088908800D-01
0.2888377460D+01 -0.3741108860D+00 0.2645728130D+00
0.6904575040D+00 0.1229059640D+01 0.8225024920D+00
C SP
0.1813976910D+00 0.1000000000D+01 0.1000000000D+01
C D
0.8000000000D+00 0.1000000000D+01
C F
0.1000000000D+01 0.1000000000D+01
O SP
0.1842936330D+02 -0.1218775590D+00 0.5975796600D-01
0.4047420810D+01 -0.1962142380D+00 0.3267825930D+00
0.1093836980D+01 0.1156987900D+01 0.7484058930D+00
O SP
0.2906290230D+00 0.1000000000D+01 0.1000000000D+01
O D
0.8000000000D+00 0.1000000000D+01
O F
0.1100000000D+01 0.1000000000D+01
H S
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573262D+00
H S
0.1612777588D+00 0.1000000000D+01
end