TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: evgeniy on June 02, 2008, 05:35:20 PM

Title: Are coordinates of point charges specified in Bohr (a.u.)?
Post by: evgeniy 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

Title: Re: Are coordinates of point charges specified in Bohr (a.u.)?
Post by: christof.haettig on June 02, 2008, 05:52:37 PM

of cause. if not specified otherwise all input and  output is in atomic units.

Christof

Title: Re: Are coordinates of point charges specified in Bohr (a.u.)?
Post by: evgeniy 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