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#1 2016-02-24 21:28:10
- abid
- Member
- Registered: 2015-11-12
- Posts: 41
[SOLVED] Units of Coordinates in XFIELD?
Dear All
Can Any one help me to tell what are the units when we apply XFIELD as:
xfield
2
x1 y1 z1 1 0 0 0
x2 y2 z2 -1 0 0 0
iF these are in Bohr, then how can I specify them in Ångström. Thanks in advance
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#2 2016-02-25 08:14:33
- niko
- Member
- From: Marseille
- Registered: 2015-11-08
- Posts: 61
- Website
Re: [SOLVED] Units of Coordinates in XFIELD?
Quote from http://www.molcas.org/documentation/manual/node78.html:
All entries are in atomic units, if not otherwise requested by the Angstrom keyword that must be placed between nXF and nOrd.
Accordingly, write Angstrom right after 2.
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