Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re: Breaking the bond of molecule in IRC run

Masoud Nahali
masoudnahali@gmail.com


Dear Pavel

It is better that we use the "REPLY" (green-black button) to answer the same topics instead of opening a new tread for it. Also, about the dissociation energy one should employ complete basis set methods to get more accuracy. In Gaussian and NWChem programs one can find the CBS and ccCA methods respectively to perform complete basis set procedure automatically. CBS method includes some steps and you may be able to perform them separately in FF, but I am not sure ! King Regards



Best Wishes

Masoud
--------------
Masoud Nahali, Sharif University of Technology


On Thu Jan 27 '11 10:15pm, Pavel Butrimov wrote
-----------------------------------------------
>Hi, Fabian!

>Thank you for your answer!


[ Previous ] [ Next ] [ Index ]           Fri Jan 28 '11 9:40pm
[ Reply ] [ Edit ] [ Delete ]           This message read 638 times