hi dear I`m an undergraduate student in PHD degree of department of chemistry of Tehran .I`m doing my final project, studying interaction energy between some ligands and cations using B3LYP/SBKJC,using Gamess(Firefly). I have a problem with the HOMO and LUMO energy; I don’t know how to calculate it. For example I get confused to calculate the HOMO energy in out put file that number of electrons is 165 . I'm attaching output file to this post. so what should I do? Best regards
This message contains the 2382 kb attachment
[ Co.pdf ] output file
Tue Jan 12 '10 2:19pm
This message read 1504 times
![[ 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 Jan 12 '10 2:19pm![[ 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 1504 times