David G.
david.grifith@gmail.com
Complete Basis Set (CBS) methods of Petersson and coworkers are used for computing very accurate energies and Gibbs free energies.
They are mixed of methods and basis sets that are available for Firefly. If it is possible that Firefly performs the methods only by a single keyword it will largely facilitate these computations.
Best Regards
David
JSU
![[ Previous ]](/ceilidh-icons/ceil_prv.gif){kind=icon}
![[ Next ]](/ceilidh-icons/ceil_nxt.gif){kind=icon}
![[ Index ]](/ceilidh-icons/ceil_ind.gif){kind=icon}
Wed Apr 13 '11 1:23pm![[ Reply ]](/ceilidh-icons/ceil_rep.gif){kind=icon}
![[ Edit ]](/ceilidh-icons/ceil_edt.gif){kind=icon}
![[ Delete ]](/ceilidh-icons/ceil_del.gif){kind=icon}
This message read 990 times