CCL:G: CCL : Calculating Reaction Rates involving metals surfaces using Polyrate

 Sent to CCL by: Roger Kevin Robinson [scu98rkr{:}gmail.com]
 Hi,
 I have been using looking at reactions in the gas phase using Gaussian.
 Then using polyrate and some RRKM codes to calculate High Pressure rate
 data.
 We are now interested in looking reactions on metal surfaces. I dont
 have much experience with looking at surfaces although I have posted on
 here before and people have advised me to look at SIESTA and I went on a
 1 week course last year so I know have some experience with this software.
 However I still want to calculate rate data I was previous using the
 GAUSSRATE interface I notice POLYRATE has some other interfaces.
 GAMESSPLUSRATE <http://t1.chem.umn.edu/gamessplusrate/>;
 GAUSSRATE <http://t1.chem.umn.edu/gaussrate/>;
 JAGUARATE <http://t1.chem.umn.edu/jaguarate/>;
 MC-TINKERATE <http://comp.chem.umn.edu/mc-tinkerate/>;
 MORATE <http://comp.chem.umn.edu/morate/>;
 MULTILEVELRATE <http://comp.chem.umn.edu/multilevelrate/>;
 Would any of these codes be good for looking at surfaces and do you
 think I'd be able to link them to POLYRATE to calculate reaction rates
 involving surfaces ?
 Any help appreciated
 Thanks Roger
 --
 Dr. R.Robinson
 Research Associate
 Department of Mechanical Engineering
 Imperial College London - South Kensington Campus
 London SW7 2AZ
 UK
 Tel: +44 20 7589 5111 Ext.57112
 Email: r.robinson]^[imperial.ac.uk