Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re: BP86 and TDDFT CODE, Fractional Atomic Coordinates
>2. Can we directly use the Fractional Atomic Coordinates in firefly input?
No, you should first convert them to cartesian. You can use Mercury, for example (it's free)
Mon Sep 23 '13 5:38pm
This message read 682 times