Dear Molpro users:
I'm trying to use ECP46MWB_AVTZ to model Iodide anion. However, when I
use this ECP/Basis the program send the following error:
cannot find default basis ECP46MWB_AVTZ for atomic number 53
The same calculation runs succesfully using ECP46MWB and in the
pseudo.libmol file ECP46MWB_AVTZ for iodide is found.
Where is the mistake?
What can I do?
Thanks in advance.
Regards
Rodolfo Briones
Universidad de Chile
File input:
...
file,2,St_LMP2_des_mini_I_46MWB_ATZ.wf;
punch,St_LMP2_des_mini_I_46MWB_ATZ.pun;
gdirect,page=1;
geomtyp=xyz
geometry={nosym;noorient;angstroms;
1
MP2_NW_05_Mini_Site01 geometry
I -0.522811 0.111643 0.046520
}
basis=ECP46MWB_AVTZ
hf;WF,8,1,0
mp2;multp
ENEPART,3,2
SAVE,4000.2
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