Richard
bonarlaw@liv.ac.uk
BTW, do you know under what circumstances one really does need the H-term - open shells with high L valence functions perhaps ? (just guessing here..)
Richard
On Mon Jan 11 '10 10:19pm, Andrei V Scherbinin wrote
----------------------------------------------------
>I'm afraid such a truncation of G-H-term is not a correct procedure in general,
>and the results may be consistent only occasionally.
>A regular way to cut off the H harmonics from the ECP is as follows.
>The key idea is that one has to omit the (identically zero in the folow-up case!)
>H-harmonic term. Then the G-H-potential is the new isotropic (i.e. projector-free)
>G-potential, which should be subtracted from all the semilocal potentials corresponding
>to L < 4.
>I give just an example of Stuttgart RSC ECP for Ce atom, before and after the truncation:
>Before:
>CE-ECP GEN 28 5
> 1 ----- H POTENTIAL -----
> 0.00000000 2 1.00000000
> 1 ----- S-H POTENTIAL -----
> 580.08345700 2 20.13782900
> 1 ----- P-H POTENTIAL -----
> 310.30283300 2 15.99848200
> 1 ----- D-H POTENTIAL -----
> 167.81394400 2 14.97418700
> 1 ----- F-H POTENTIAL -----
> -49.39022900 2 23.40245500
> 1 ----- G-H POTENTIAL -----
> -21.33187900 2 16.57055300
>After:
>
>
>CE-ECP GEN 28 4
> 1 ----- G POTENTIAL -----
> -21.33187900 2 16.57055300
> 2 ----- S-G POTENTIAL -----
> 580.08345700 2 20.13782900
> 21.33187900 2 16.57055300
> 2 ----- P-G POTENTIAL -----
> 310.30283300 2 15.99848200
> 21.33187900 2 16.57055300
> 2 ----- D-G POTENTIAL -----
> 167.81394400 2 14.97418700
> 21.33187900 2 16.57055300
> 2 ----- F-G POTENTIAL -----
> -49.39022900 2 23.40245500
> 21.33187900 2 16.57055300
>The latter one may be safely inserted into the $ECP group
>for both US GAMESS and Firefly.
>
>
>
>On Sun Jan 10 '10 3:33am, Richard wrote
>---------------------------------------
>>I don't know about gamess-us, but one thing you can try is running a similar job in Firefly with and without the G-H term (reducing lmax by 1 in the latter case). If the differences are small enough, then it might be alright to just use the ECP without the G-H term in gamess-us.
>>Richard
>>
>>
>>On Fri Jan 8 '10 9:02pm, sanya wrote
>>------------------------------------
>>>Did I get it right that H-ECPs will work automatically in the next versions of Firefly? Great!
>>>By the way, what is the situation with H-ECPs in GAMESS-US? I couldn't find anything from the manual...
>