| 4:32:56 AM PDT - Mon, Mar 13th 2017 |
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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
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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).
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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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