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Re: Breaking the bond of molecule in IRC run

Alex Granovsky

Hi Pavel,

regardless how exactly will you break the bond, use the computational
procedure allowing correct description of the bond breaking process.

For PH3, of methods available with Firefly this means CI, MCSCF
or MCQDPT2/XMCQDPT2 (some people would argue that spin-symmetry
broken UHF or UDFT will do the job as well).

Alex Granovsky

On Mon Jan 24 '11 9:51pm, Pavel Butrimov wrote
>Dear colleagues,

>I try to simulate the dissociation of the molecule, for example PH3,
>forcibly detaching a hydrogen atom. How can I get him to move away from the molecule, using IRC?
>Can I get a curve dependence energy on distance?

>I thank you in advance!

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