[CPMD-list] IRC using CPMD

Jim Kress cpmd at kressworks.com
Wed Apr 7 21:21:17 CEST 2004


I wish to calculate the Intrinsic Reaction Coordinate for a chemical
reaction using CPMD.  The Intrinsic Reaction Coordinate (IRC) is defined as
the minimum energy path connecting the reactants to products via the
transition state.  In practice, the IRC is found by first locating the
transition state for the reaction.  The IRC is then found in halves, going
forward and backwards from the saddle point, down the steepest descent path
in mass weighted Cartesian coordinates.

How can I do this with CPMD?  I don't see any obvious combination of
Keywords that will allow me to do this.  I'd be very grateful for some
suggestions or even an example input file.

Thanks.

Jim





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