PC GAMESS/Firefly-related discussion club
Learn how to ask questions correctly
Re: Calculation of the lowest triplet state of the Calcium atom.
sanya
sanya@photonics.ru
Increase your basis set. I found that Def2-TZVPP from https://bse.pnl.gov/bse/portal is OK. However, the order of states is still wrong: the first two excitations are s-d (3AG), while only the third one is s-p (3B3U). This is DFT :( (but CIS is still worse!)Atomic spectra are really difficult to simulate, but you can use sophisticated high-level methods for them, such as EOM-CCSD(T) (not implemented in Firefly)
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Sun Oct 25 '09 8:07pm
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 930 times