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Imaginary Frequency for the suggested stable geometry

Adebayo A. Adeniyi

Dear all Firefly Users,

I optimized my metal organic compounds of Ru metals (derivatives of anticancer called RAPTA) using external basis set with PBE0 functional. The basis set for the Ru, Cl, P is SBKTC with ECP while other atoms have 6-31g. But after obtainig the optimized geometry, I extracted the optimized geometry using Open Babel and proceed to frequency calculation using RUNTYP=HESSIAN, GUESS=READ and HESS=CALC, but against my expectation, almost all the supposed stable moleculed were having their first frequency as Imaginary. I want to know what is wrong since the initial geometry of some is from crstal structure.

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