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Final release of Firefly version 8.1.0 is ready for your download

Alex Granovsky
gran@classic.chem.msu.su


Dear Firefly users,
  the final release of Firefly version 8.1.0 is ready for your
download. 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 performance improvements to the XMCQDPT2 code. The updated
distributions can be found in the "Downloads" section of our server.

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 Sun Aug 24 '14 at 11:39pm by the author ]


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