Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re: Firefly version 8.0.0 - suggested minor enhancements.


>2. Turn off orbital printing and punching by default. Again, 98% of users doesn't need this information, while it make output files too large.

This is the case only for some special runtyps, such as geometry optimizations, PES scans and hessian runs. However, this is not the case for CIS, TDDFT, or CASSCF runs, where orbital analysis is necessary. So, the defaults for printing and punching orbitals should either depend on the runtyp or left as is.

[ Previous ] [ Next ] [ Index ]           Sat Apr 16 '11 1:51am
[ Reply ] [ Edit ] [ Delete ]           This message read 673 times