Skip to first unread message
Miro
Jul 31, 2023, 5:04:25 PM7/31/23
to NWChem Forum
Hello,
I have Bi on small quartz system, with ECPs employed.
All files are here.
Bi is the only openshell in the system, but rodft with mult 4 gives error: https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/projects/adsorbate_on_surface/on_quartz/quartz/nwchem/Quartz-G_molecular_slab_153atoms/ecp/Bi_on_quartz/BiQ.geopt_ecp_b3lyp.main_N4_n144_jid5320553.out_error
Any help, please ?
Edoardo Aprà
Jul 31, 2023, 5:16:38 PM7/31/23
to NWChem Forum
You are missing the ECP potential for Bi
ecp
Si library lanl2dz_ecp
Bi library lanl2dz_ecp
end
Si library lanl2dz_ecp
Bi library lanl2dz_ecp
end
Reply all
Reply to author
Forward
0 new messages