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#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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