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No density file is written with --spinpol option #117

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zilviuz opened this issue Jan 15, 2024 · 2 comments
Open

No density file is written with --spinpol option #117

zilviuz opened this issue Jan 15, 2024 · 2 comments

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@zilviuz
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zilviuz commented Jan 15, 2024

I am trying to write to disk the spin density for a free radical, but when I activate the spinpol option xtb won't do so. Here is my command line:

xtb --input xtb.inp --molden radicale_propile-opt.xyz --spinpol --tblite --uhf 2

and my input file (xtb.inp):

$write
json=true
spin density=true
$cube
step=0.200

Github won't allow me to attach my xyz file, so here it is:

8

C -3.29241 3.36721 -0.04559
C -2.74829 1.97439 0.26550
C -1.22804 1.95824 0.26911
H -3.33840 1.14811 0.45005
H -0.70234 2.82495 0.07553
H -0.72180 1.08056 0.46514
H -4.36209 3.34171 -0.03990
H -2.94816 3.67740 -1.01005

Kind regards,

Silvio

@haneug
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haneug commented Jan 18, 2024

xTB is currently not able to write such a spindensity. I have a small project that can do this tbcube but it is not really user ready and has to be compiled by yourself.

@zilviuz
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zilviuz commented Jan 18, 2024 via email

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