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Re^5: MAXIMUM RESPONSE ERROR and restart / analytic Hessian calculation-solver=DIIS

Alex Granovsky
gran@classic.chem.msu.su


Dear Patrick,

> Besides DIIS and CONJG, does Firefly include other solvers for
> the analytic Hessian calculation? If so, which cost less memory
> than CONJG?

Sorry, there are only two (DIIS and CONJG) solvers available.

>Can the analytic Hessian calculation be applied to B3LYP?

It is impossible to do so with current Firefly versions.  
This feature will most likely be implemented in Firefly versions 8.1.x

Kind regards,
Alex


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