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Re^5: A problem in PCM/TDDFT (B3LYP1) Calculation


Actually, you cannot use *.cif file directly to generate input for any quantum chemistry program, because the coordinates in *.cif are fractional rather than cartesian. The input file thus created contains incorrect coordinates, and the optimization, if ever, definitely ends in the wrong minimum.
So, you should first convert *.cif into, say, *.pdb using Mercury, next, open in with Chemcraft or MaSK and create FireFly or Gaussian input. Can you show me the *.cif file you used?

On Sun Dec 30 '12 4:13pm, Arshad Mehmood wrote
>I am using Mercury CSD, Chemcraft and MaSK as Molecular Viewer.
>The gemoetry of molecule was not drawn using any Chemical drawing software. I used .cif file. I first tried to optimize using Firefly but it failed to locate stationary point and SCF was not converged.

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