sanya
sanya@photonics.ru
Coupled clusters are not implemented in Firefly. In addition, CC methods are rather slow and scale as N^6 (or worse) with the system size, so your organometallics can hardly be calculated with any CC method. As for MP2, this method overestimates dispersion (van der Waals) interactions, so be careful. I think, it is advisable to optimize the geometry with MP2 and do single-point energy calculations with MP4, which improves this overestimation.
![[ Previous ]](/ceilidh-icons/ceil_prv.gif){kind=icon}
![[ Next ]](/ceilidh-icons/ceil_nxt.gif){kind=icon}
![[ Index ]](/ceilidh-icons/ceil_ind.gif){kind=icon}
Tue Dec 30 '08 4:55am![[ 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 1180 times