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Re: Breaking the bond of molecule in IRC run

Fabian Weber
fabian.weber@mars.uni-freiburg.de


Hi Pavel,

as far as I know it is not possible to break a bond using IRC. A better way would be to use a relaxed surface scan.  This way you can get a curve dependence energy on distance, but you have to be careful! Your multiplicity may change with your bond-length (dissociation into two radicals), but you can give only one multiplicity in your input!
see:
http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35eb627c8lT9-7647-1238-00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35eb627c8lT9-7647-1238-00.htm

best regards,
Fabian



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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