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Convergence issue: lkain: not converged
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TDDFT
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Kritam Thapa
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Nov 2, 2020, 3:53:51 PM
11/2/20
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Hi,
I am trying to plot S1 and T1 excited state densities (.cube files), however I am having a convergence issue "lkain: not converged".
Here is a link to input and output files:
https://1drv.ms/u/s!Ah3iIvR0ecAhgd5hj4XjjyZSQxdgeg?e=TgTyh0
Please let me know if there is a problem with the link or if you require any additional information. Thank you in advance.
Edoardo Aprà
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Nov 2, 2020, 4:20:01 PM
11/2/20
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If you change the basis set type from the default
cartesian
to
spherical
, the convergence issue is fixed.
basis spherical
* library cc-pVTZ
end
https://nwchemgit.github.io/Basis.html#-spherical-or-cartesian
Kritam Thapa
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Nov 3, 2020, 6:37:42 PM
11/3/20
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Thank you very much, it has fixed the convergence issue.
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