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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
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