quick question RE:Spin-orbit ECPs (Stuttgart)

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Hey.

I'm just learning to use NWChem (wrt my BsC project), and need to run some calculations (HgBr2 geometry optimization and DFT energy) using Stuttgart ECPs. For spin-orbit ECPs I'm planning to use Stuttgart ECPs:

http://www.tc.uni-koeln.de/PP/clickpse.en.html

"
Pseudopotential ECP60MDF for Hg

! Q=20., MEFIT, MCDHF+Breit, Ref 37.
Hg 0
ECP60MDF 5 60
H-Komponente
1
2 1.000000 0.000000
S-H
2
2 12.413071 275.774797
2 6.897913 49.267898
P-H
4
2 11.310320 80.506984
2 10.210773 161.034824
2 5.939804 9.083416
2 5.019755 18.367773
D-H
4
2 8.407895 51.137256
2 8.214086 76.707459
2 4.012612 6.561821
2 3.795398 9.818070
F-H
2
2 3.273106 9.429001
2 3.208321 12.494856
G-H
2
2 4.485296 -6.338414
2 4.513200 -8.099863

! References:
! [37] D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys. 311, 227 (2005).

"


To qoute NWChem manual:

"For example, in the literature the Stuttgart potentials are defined as ?Ul and, hence, have to be multiplied by 2 / (2l + 1)."

Does that mean that I need to multiply each coefficient in manually specified ECP by 2 / (2l + 1)?

Best -

Luna

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Luna
This is the corresponding NWChem input for the Hg ECP

ECP
Hg nelec 60
Hg ul
2 1.0000000 0.0000000
Hg S
2 12.4130710 275.7747970
2 6.8979130 49.2678980
Hg P
2 11.3103200 80.5069840
2 10.2107730 161.0348240
2 5.9398040 9.0834160
2 5.0197550 18.3677730
Hg D
2 8.4078950 51.1372560
2 8.2140860 76.7074590
2 4.0126120 6.5618210
2 3.7953980 9.8180700
Hg F
2 3.2731060 9.4290010
2 3.2083210 12.4948560
Hg G
2 4.4852960 -6.3384140
2 4.5132000 -8.0998630
END


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