unimolecular and bimolecular rate constant calculations
Clicked A Few Times
9:08:15 AM PDT - Mon, Sep 16th 2013
Hi All
      Does anybody know whether we can do transition state theory or RRKM type rate constant calculations using NWChem?

Thanks in advance,

Forum Vet
10:38:02 AM PDT - Mon, Sep 16th 2013
Interface to POLYRATE
NWChem has an interface to POLYRATE

http://nwchemgit.github.io/index.php/Release62:Interface

http://comp.chem.umn.edu/nwchemrate/


Forum >> NWChem's corner >> NWChem functionality