Author Topic: Are coordinates of point charges specified in Bohr (a.u.)?  (Read 4707 times)

evgeniy

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Are coordinates of point charges specified in Bohr (a.u.)?
« on: June 02, 2008, 05:35:20 pm »
Hello,

I am wondering whether coordinates of point charges
specified (in control file) as

$point_charges
<x>  <y>  <z>  <q>

(page 186 in the manual)

should be given in Bohr (a.u.).
I am asking becuase I could not find about that in
the manual. Thanks!

Best,
Evgeniy

christof.haettig

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Re: Are coordinates of point charges specified in Bohr (a.u.)?
« Reply #1 on: June 02, 2008, 05:52:37 pm »
of cause. if not specified otherwise all input and  output is in atomic units.

Christof

evgeniy

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Re: Are coordinates of point charges specified in Bohr (a.u.)?
« Reply #2 on: June 03, 2008, 10:26:34 am »
Christof,

Many thanks for your response!

Let me also ask you about something
different, namely on a possibility to increase the
maximum number of atoms and basis functions
in turbomole. I place this question in deatil
in a new post in the "Define" theme.

Best,
Evgeniy