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Alex Granovsky
gran@classic.chem.msu.su

     The first beta version of Firefly 8.1.0 is ready for your tests! Firefly v. 8.1.0 includes bugfixes over Firefly v. 8.0.1 as well as a new functionality as described below. The new files can be found here:

http://classic.chem.msu.su/gran/firefly/ff810_beta1_windows.rar

http://classic.chem.msu.su/gran/firefly/ff810_beta1_linux.rar

     Note these files should be used as upgrade over Firefly v. 8.0.1. i.e. these archives miss some important part of the complete distribution. 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

[ This message was edited on Fri Mar 7 '14 at 9:54am by the author ]