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disp vdw 4 missing default params
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Miro
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Aug 10, 2023, 4:48:48 PM
8/10/23
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Hello,
I am trying to run revpbe-d3(bj) of mercury containing system, and got this error "
vdw 4: scaling factors not available
"
see the full output file:
https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/projects/adsorbate_on_surface/on_quartz/quartz/nwchem/Quartz-G_molecular_slab_153atoms/ecp/Hg_on_quartz/lanl2dz_ecp/HgQ.geopt_ecp_revpbe-d3bj.main_N1_n16_jid6298536.out_error_vdw4
Is there a quick remedy, please ? Based on
https://nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html#disp-empirical-long-range-contribution-vdw
I understood that the dispersion parameters are somehow included.
Also, I would be glad to use the dispersion corrections in NWChem up to Z=120. How to achieve that, please ?
Best,
Miro
Edoardo Aprà
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Aug 10, 2023, 5:41:54 PM
8/10/23
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You need to modify the xc line to
xc revpbe cpbe96
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