Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Is there a Simple way to know HOMO-LUMO gap?
Please forgive me for asking this question perhaps again in this forum. Actually I have completed the HESSIAN run and am able to read the HOMO,LUMO energies USING GABEDIT software. But I find it really too involving and error prone to calculate the HOMO-LUMO gap from the data. Please suggest em a simpler way so that I get the HOMO-LUMO gap directly...IS there any COMMAND I could add in the FIREFLY input file to get HOMO-LUMO printed in the output file directly?
If a command line input is not available, can Prof. Alex add ONE such command for the users?
Mon Feb 4 '13 12:41pm
This message read 1966 times