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Re: Finite field equation

Alex Granovsky
gran@classic.chem.msu.su


Dear kaushik hatua,

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>I have done some finite field equation. I want to reproduce the results manually calculating the energy by solving the FF equation. For Gama we have fourth power of field in the denominator. Thus if I use small field 0.0003 then Gama calculated by me comes in the order of 10E16. But FIREFLY produced results are in the order 10E7. I guess I have done something wrong but can't get it.

actually, the numerator is very small and this compensates small denominator. Most likely your error is in the finite difference expression for numerator.

Hope this helps

Kind regards,
Alex Granovsky







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