No density file is written with --spinpol option

[zilviuz]

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]

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]

I understand. But is it anyway possible to write molecular orbitals in Molden format from a spin polarised calculation? That way I could possibly obtain the spin density with MultiWFN. Best regards, Silvio a Beccara ITT Buonarroti via Brigata Acqui, 15 I-38122 Trento

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Il giorno 18 gen 2024, alle ore 11:13, Hagen Neugebauer ***@***.***> ha scritto: 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. — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.