Dear fellow ADF users,
        We have had many problems looking at Lanthanide compounds using
ADF 2000.02. Specifically, all the basis sets under all conditions
(ZORA full relativistic and Spin Orbit included) converge on a
non-aufbau configuration in the Create run and if one carries out
a full ADF run on the isolated atom one still gets a non-aufbau
configuration (although the occupancy is OK). This occurs even with
a huge basis set sent to us by the people at SCM. This seems to be
causing
trouble with our complexes (strange charge distributions and such
like).
Has anyone similar or better experiences with such lanthanide
complexes
using ADF (not BDF)?

Part of a Create run for La is shown below -

Basis set IV small core (4d frozen) as an example

 Scaled ZORA Orbital Energies, per Irrep and Spin:
 =================================================
                     Occup E (au) E
(eV) Diff (eV) with prev.
                     ----- --------------------
------ --------------------
 S
            1 2.000 -0.14246309007435E+01
-38.766 -3.14E-10
            2 2.000 -0.13970524295544E+00
-3.802 -2.29E-10
            3 0.000 0.11962683814617E-01 0.326
            4 0.000 0.24314806598705E+00 6.616
            5 0.000 0.15731510908424E+01 42.808
 P
            1 6.000 -0.82832669410432E+00
-22.540 -2.83E-10
            2 0.000 -0.45890565460260E-01 -1.249
            3 0.000 0.58492696041089E+00 15.917
 D
            1 1.000 -0.11726987813749E+00
-3.191 -2.78E-10
            2 0.000 0.64804613564763E-01 1.763
            3 0.000 0.63031644428328E+00 17.152
 F
            1 0.000 -0.15391143861920E+00 -4.188
            2 0.000 0.48835583241281E+00 13.289
            3 0.000 0.44031663337683E+01 119.816

Cheers,
        Dave

-- 
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Dr. David W. Price,       Tel: +44 (0)118 9875123  extn 7415
Department of Chemistry,  Fax: +44 (0)118 9316331
University of Reading,    mailto:d.w.price_at_reading.ac.uk
Whiteknights, 
READING               
http://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html
RG6 6AD 
U.K.
 
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