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Re^2: Some information on what to expect (and what not to expect) in the Firefly version 8.0.0

Alex Granovsky

Dear Thom,

As to TDDFT analytic gradient, this is still a priority
as it will bring lots of new functionality into Firefly
(though frankly, personally I'm not a big fan of the use
of TDDFT in modeling of excited states).

As to DFT second derivatives, they are currently marked
as lower priority feature. Indeed, they will not provide
any new functionality, just a (rather moderate) speedup
for hessian jobs.

All the best,

On Mon Jul 25 '11 0:53am, Thomas wrote
>Dear Alex,

>Thank you for this information, the new features look very nice!

>I have one question though regarding the DFT analytic second derivatives and the TDDFT analytic gradients features. Are these features still planned for a later version of Firefly or are they postponed indefinitely?
>Kind regards,
>On Fri Jul 22 '11 4:23pm, Alex Granovsky wrote
>>Dear Firefly users,

>>Hope some of you could find the information below useful.

>>Changes in the future Firefly v. 8.0.0 as compared with current Firefly version 7.1.G can be divided into several groups.

>>The first group is the system-wide changes:
>>- Improved (sometimes significantly) performance of threaded code with all currently known issues fixed
>>- Improved support of Lustre and other non-local filesystems with all currently known compatibility issues resolved
>>- Improved memory management which is capable to allocate somewhat more memory and to handle it by a more intelligent manner
>>- Initial support of AVX-enabled processors
>>- Support of customized and external 2e-integral evaluation modules implemented as shared/dynamic libraries which follow specially designed flexible and extensible interface.

>>Next, changes to HF and DFT code:
>>- Improved DIIS code with lots of additional modes of operation, which are configurable using dedicated input options
>>- Better parallel scalability of DFT code due to faster DIIS
>>- Improved accuracy of DFT quadratures
>>- New HFX parameter allows users to modify the fraction of exact HF exchange used in hybrid functionals (helpful for TDDFT calculations of Rydberg and charge-transfer states)
>>- DFT(D) empirical dispersion correction

>>Changes to CASSCF and QDPT code:
>>- New high-performance CASCI/CASSCF code with better parallel scalability and efficiency
>>- Multiple improvements and extensions in MCQDPT and XMCQDPT code
>>- Improved conical intersection location code now capable to deal with arbitrary averaging of states in SA-CASSCF

>>Changes to MP2 code:
>>- More intelligent handling of I/O errors running in parallel

>>Changes to MP4/CUDA code:
>>- Changes for Fermi and CUDA 4.0

>>Other changes:
>>- Initial steps for COSMO and variants of PCM other than DPCM
>>- More intelligent detection of hydrogen bonds
>>- support of CUDA under Linux for MP4 calculations
>>- Multiple bugfixes ans minor improvements

>>Some other changes :)

>>What not to expect:
>>- TDDFT analytic gradients
>>- DFT analytic second derivatives
>>Kind regards,
>>Alex Granovsky


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