[CP2K-user] [CP2K:18603] Doubt regarding the geometry optimization for acetonitrile

[Anupriya Nyayban]

Dear CP2K users,

I am a new user of CP2K. I have optimized an explicit molecule of
acetonitrile and suspect the final optimized structure.
I am unable to find where the mistake is!
The input file and the file with all the steps of the geometry optimization
is attached herewith.

Thank you!


-- 
With regards
Anupriya Nyayban
Project Associate
Pradeep Research Group,
DST Unit of Nanoscience & Thematic Unit of Excellence,
Department of Chemistry,
IIT Madras

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