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 2018-01-18 11:59:25
- oferyko
- Member
- Registered: 2018-01-11
- Posts: 1
using internal coordinates (in a seperate file)
hello there,
I'm trying for quite a while to supply MOLCAS with external file for the geometry in internal coordinates just as specifiend in the example below (see link)
8.16.1.9 Geometry optimization using constrained internal coordinates
my input is:
&GATEWAY
Title
SB3 single point
coord
test.GEO/test.zmt
basis
6-31G*
End of z−matrix
&SEWARD
&SCF
and the error I get (for rather most of my trials):
### Error during reading coordinate file
any help or example would be very much appreciated
Offline
Last refresh: Today 00:32:46