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pw0908 / ORCA_SAFT

Obtaining SAFT-VR Mie parameters from ab initio calculations in ORCA
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Documentation #6

Open BoomBangPow opened 5 months ago

BoomBangPow commented 5 months ago

Is there a documentation for this Package?

ZhaoTianPu commented 5 months ago

Hi! Thank you very much for your interests in our code. Regrettably we don't have a well-established documentation here - this repos currently serves more like a collection of codes for reproducing data of our paper (https://pubs.aip.org/aip/jcp/article/156/15/154106/2841010/Ab-initio-development-of-generalized-Lennard-Jones), though we intended to develop it as a full package before. However I am happy to help if you are looking for any specific thing. Are you trying to perform similar calculations in our paper?

@pw0908 feel free to correct me or add anything.

pw0908 commented 5 months ago

Hi! I don't have much to add from what Tianpu said. The implementations of SAFT-VR Mie-AT and SAFT-VRQ Mie-AT are both available in Clapeyron.jl

We briefly had discussions with the folks developing Fermi.jl to implement our method between both packages but nothing much came of it.

What exactly would you like to do with our method?