Hi, I am trying to run "aug-cc-pVDZ-DK Diffuse". However when I ran it an error come up:
atomscf:atomd: error in atom scf 0
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This error has not yet been assigned to a category
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For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
Can someone help me with it because I do not know what is wrong.
My input file is:
start MgMOF-74
title "MgMOF-74"
memory 5000 mb
geometry
C 8.64517792 17.24987852 15.31748901
O 7.77321624 17.91037618 14.93342122
O 9.51870827 16.58925147 15.70155680
Mg 7.88418289 20.67609980 14.51097681
end
basis
- library "aug-cc-pVDZ-DK Diffuse"
end
charge 2
scf
uhf
singlet
end
task scf
Ben
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