Ceilidh ... Adding the coordinates from the first Optimization run to the next calculation.....

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Adding the coordinates from the first Optimization run to the next calculation.....

Dear Prof. Alex,
This is in regard to performing Hessian Calculations. I have the output file obtained after successful Optimization. I wish to know the following things:
1) Are the coordinates available after the line "Equilibrium geometry located", the optimized coordinates? So can I copy paste them directly onto the file which would be used for the Hessian calculations in my next run? I use MASK to save the output file as the input file.
2) Is the above step sufficient enough to start the hessian calculation? Or do i need to copy the Initial guess from the PUNCH file too?
3) If I wish to calculate the thermodynamical properties for different temperatures (say 3 temps.), than does the Firefly perform Hessian calculations 3 times, OR it just calculates the new 3 sets of properties from the properties obtained at T=298K?

Regards,

Thu Dec 27 '12 9:50am

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