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Re: What would you like to see in upcoming versions of Firefly?

Michal Krompiec
michal.krompiec@merckgroup.com


1) DFT analytical hessians
2) Gradients (and hessians) for C-PCM
3) Range-separated functionals
4) Remove memory limitations due to 32-bit code
5) Fast Multipole Method for f orbitals

No pressure ;)
Regards,
Michal Krompiec

On Thu Jan 17 '19 4:12am, David Shobe wrote
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>Of course this depends on Alex Granovsky's time and interest, but I'm wondering what capabilities users would like to see Firefly have.

>I would like to see coupled cluster theory implemented. But others might have other ideas.

>Also, thank you Alex for making this program available to users like me in the first place. Other programs I've seen either cost a lot of money, or require an academic address, or require a compiler.

>--David Shobe


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