| 10:10:10 AM PDT - Mon, Oct 1st 2012 |
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Recently, I found out that the geometry of my molecule, vanadylnaphthalocyanine, has not been changing after each cation job. I specify "task dft optimize" in my input file, yet the XYZ output geometry is always the same. The geometry has essentially not changed from the neutral geometry.
I am wondering if the geometry reached a local energy minima during the neutral calculation, and it is not willing to leave this configuration.
Any help would be much appreciated.
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