failed to locate basis error

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KamalEldeen Kamal

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Aug 13, 2020, 10:15:25 AM8/13/20
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Hi
I'm trying to calculate the single point energy of a system that has a metal ion in it and it keeps giving me this message "bas_tag_lib: failed to locate basis ag_6-31+g* in file /usr/share/nwchem/libraries/" upon running. it keeps reading the basis set as if it has the symbol of the metal in it and when I open the input file there is nothing as ag_6-31+g* in the part of basis set. I tried to change the metal but it kept changing only the metal in the error message like zn_6-31+g* or mn_6-31+g* etc.... I tried changing the position of the line that specifies the metal coordinates but had no luck 
Screenshot from 2020-08-13 12-34-40.png
Screenshot from 2020-08-13 12-34-09.png

Edoardo Aprà

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Aug 13, 2020, 1:35:50 PM8/13/20
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The 6-31+g* basis family does not have any entry for Ag
You might visit the website https://www.basissetexchange.org/ to see what basis sets can be used for Ag instead of 6-31+g*.
A choice for Ag could the def2-svpd basis set.
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