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Re: Multiplicity problem with using ECP for Gd

Alex Granovsky
gran@classic.chem.msu.su


Hi,

ECP code in Firefly assumes that the number of ECP core electrons is even.
This is not the case for Gd ECP you are using as it incorporates a partially filled f-shell into core.

The trick that helps is to change a nuclear charge of Gadolinium to 65:

GADOLINIUM  65.0      6.049557358        -1.256800272         7.515589204

and at the same time change its ECP to remove one extra electron:

 GD-ECP GEN 54 4
 1 -------- G POTENTIAL -------
 0.000000 2 1.000000 
 2 -------- S-G POTENTIAL ------
 139.601619 2  5.026000
 -6.879694 2  2.513000
 2 -------- P-G POTENTIAL ------
 79.873824 2  4.302200
 0.938419 2  2.151100
 2 -------- D-G POTENTIAL ------
 32.709729 2  3.001100
 1.241952 2  1.505500
 1 -------- F-G POTENTIAL ------
 -74.248790 2  6.204900

Hope this helps.

Kind regards,
Alex Granovsky




On Fri Jun 6 '14 3:47pm, Mikhail Meshkov wrote
----------------------------------------------
>Hi,

>please could anyone help me with one occured problem with ECP using?
>I'm modelling neutral gadolinium complexes (total number of electrons = 457) using large core potential (IZcore=53).
>This ECP includes all f-electrons. So, I suppose there are no unpaired electrons after removing of ECP-core electrons.
>However, when I tried to set MULT=1, I found an error in .out-file:

>*** CHECK YOUR INPUT CHARGE AND MULTIPLICITY ***
> THERE ARE   457 ELECTRONS, WITH CHARGE ICHARG=  0
> BUT YOU SELECTED MULTIPLICITY MULT=  1

>How can I solve this problem? Should I set multiplicity=8?

>Thank you in advance.
>Mikhail


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