Firefly and PC GAMESS-related discussion club

 
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Alex Granovsky
gran@classic.chem.msu.su

    First release candidate (RC) of Firefly version 8.1.0 is ready
for your tests!

Firefly v. 8.1.0 includes bugfixes over Firefly v. 8.0.1 as well as
new functionality as described below.

Download archives can be found here:

http://classic.chem.msu.su/gran/firefly/ff810_rc1_windows.rar

http://classic.chem.msu.su/gran/firefly/ff810_rc1_linux.rar

To extract files, use the same password as for Firefly v. 8.0.0/8.0.1 distribution.

    This version of Firefly includes implementation of analytical TDHF/TDDFT gradients. Gradients for singlet states are available for all DFT functionals for which TDDFT energy is presently programmed. Frozen core and TDA approximations can be used together with gradients. Gradients are also available for triplet excited states using singlet reference and a subset of programmed DFT functionals (presently these include functionals with local correlation, e.g. BVWN5 is supported while BLYP is not).

Kind regards,
Alex Granovsky