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Re: Firefly version 8.0.0 - suggested minor enhancements.

sanya
sanya@photonics.ru


>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.


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