formaldehyde results

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

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.

Forum Vet

4:42:11 PM PDT - Thu, Oct 28th 2010

Quote:Annaj Oct 28th 12:27 pm

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

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