How to constrain atomic positions in space during opimization
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Debroop Pal
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Feb 5, 2025, 6:10:36 AM2/5/25
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to molpro-user
Greetings!
I am trying to run a constrain optimization job where the cartesian coordinates of some particular atoms will be fixed and other atoms will undergo relaxation. I am unable to make such inputfile. Kindly help me as soon as possible.