| 2:29:10 PM PDT - Wed, Jul 20th 2011 |
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The input is correct.
An error of 7-8% is not that odd. A 5% error with DFT is considered really good.
Bert
Quote:Brynetan Jul 20th 8:58 pmDear all,
I've tried to calculate the ionization potential of Pd using the above-mentioned Stuttgart ECP (J. Chem. Phys. 126, 124101). So far I've calculated the % error as ~7.7%. The implementation of the ECP is shown below. Can anyone verify that it's correct? Thank you for your help.
ecp
Pd nelec 28
Pd s
2 12.798825 240.262789
2 5.800528 34.729961
Pd p
2 11.874697 56.746929
2 11.474335 113.444417
2 5.515999 9.345639
2 5.248043 18.345447
Pd d
2 8.502212 28.595554
2 7.983324 43.453921
2 3.107628 1.852286
2 2.476734 1.406765
Pd f
2 9.679571 -10.987255
2 9.691349 -14.626190
end
SO
Pd p
2 11.874697 -113.493859
2 11.474335 113.444417
2 5.515999 -18.691279
2 5.248043 18.345447
Pd d
2 8.502212 -28.595554
2 7.983324 28.969281
2 3.107628 -1.852286
2 2.476734 0.937844
Pd f
2 9.679571 7.324837
2 9.691349 -7.313095
END
Regards,
Bryne |