Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Calculate of TDDFT


Hi guys, I have a problem to calculate the TDDFt of benzoic acid. I ran the same processess to benzene and piridine but fot the benzoic acid the calculate don't converged.

Please, take a look in my input and output.

This message contains the 2 kb attachment
[ benzoic-acid-tddft.inp ]

[ Previous ] [ Next ] [ Index ]           Fri Dec 6 '13 0:14am
[ Reply ] [ Edit ] [ Delete ]           This message read 856 times