Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#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
Offline
#2 2016-02-25 08:14:33
- niko
- Member
- From: Marseille
- Registered: 2015-11-08
- Posts: 59
- 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.
Offline
Last refresh: Today 14:56:22