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Second Release Candidate of Firefly version 8.1.0 is ready for testing

Alex Granovsky
gran@classic.chem.msu.su


Dear Firefly users,
    The second 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, implementation of TDDFT/TDHF energy gradients (see below for more info) and some performance improvements to the XMCQDPT2 code. The new files can be found here:

http://classic.chem.msu.su/gran/firefly/ff810_rc2_windows.rar

http://classic.chem.msu.su/gran/firefly/ff810_rc2_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

[ This message was edited on Fri Jun 27 '14 at 2:07am by the author ]


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