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

Alex Granovsky

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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