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Firefly version 8.2.0 is now available for download.

Alex Granovsky
gran@classic.chem.msu.su


Dear Firefly users,


Firefly version 8.2.0 has been released today and is now available
for your download from the "Downloads" section of our webpage.

Below is the list of changes as compared with previous version of Firefly:

1. Changes for generators-direct (X)MCQDPT2 code for large active spaces.

2. Changes for RI-MCQDPT2 and RI-XMCQDPT2 energies for large systems.

3. Changes for RI-MP2 energies for RHF, ROHF and UHF references and for double hybrid DFT.

4. Changes to allow more parallelism in (X)MCQDPT2 code.

5. Changes for faster CASSCF integral transformation for large and very large systems.

6. Improvements in Firefly's P2P protocol. P2P libraries are updated to version 2.4.

7. Fastdiag libraries are updated to version 3.0 to use newer and faster code.

8. Changes to use newer, more precise value of Bohr radius, namely
  0.52917721067 Angstrom, throughout all the code. Previous versions
  of Firefly used older, less precise value of 0.52917724924 Angstrom.

  Note: this transition causes minor differences in computed
energies and other properties as compared to older Firefly versions
when initial geometry is specified using Angstroms.

9. Various minor improvements and bugfixes.

You are encouraged to upgrade to Firefly 8.2.0 as soon as possible.

Kind regards,
Alex Granovsky




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