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Firefly version 8.0.0 - suggested minor enhancements.

Roman Zubatyuk
zubatyuk@gmail.com


Hi all,

I want to express my appreciation for the development of Firefly. This program makes excellent job. However, too much options are needed to be set up even for routine jobs, which might be confusing. As it was proposed by Alex Granovsky, I would like to share my view of minor enhancements which could be easily implemented in Firefly:
1. Make optimal options to be activated by default. This will reduce the number of keywords to be entered by user, and also will make usage more simple for most of users. This, however, could change the program's default behavior. For example:
$contrl  nzvar=1  $zmat dlc=.t. auto=.t. if $contrl runtyp=optimize
$statpt nstep= method=gdiis
$scf dirscf=.t.
All of the above options are needed to be entered routinely in 98% of runs. Could anyone suggest more options?
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.
3. Set $p2p p2p=.t. xdlb=.t. by default.
4. Automatically set the default value of $contrl icut and $scf nconv according to selected computational method and eigenvalues of overlap matrix.
Also, implementations of dropping some AOs according to eigenvalues of overlap matrix would be excellent, however, it might be not a 'minor' improvement.
5. Include more basis set in program or in separate file distributed with Firefly. Also, for appropriate basis sets automatic selection of ECPs for heavy atoms would be great. Also, turning on d5 in $contrl for appropriate basis sets seems to be reasonable.

Roman Zubatyuk.


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