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Re: Some confusion about the analytic gradient techniques in FireFly?,

Alex Granovsky
gran@classic.chem.msu.su


Dear Ganymede,

For analytic gradient calculations, the situation is the same as for
single point energy calculations. However, you may need to increase  
len1 and len2 parameters of $ecpinp group to be ca. 500000 or so.
Note, analytic Hessians are not programmed for H projectors.  

Kind regards,
Alex Granovsky

On Sat Jun 11 '11 1:56pm, ganymede wrote
----------------------------------------
>Dear ALl,

>  I have some confusion about the analytic gradient techniques in FireFly. As far as I know, in the SCF  energy calculation, FireFly can use g function gaussian basis and H projectors ECP, what about the analytic gradient calculation (like DFT and MCSCF calculations)? Is it as same as the SCF energy calculation?

>  Any comments? Thank you very much!


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