wb97xd functional

Siddharth Sankar Dutta

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Feb 6, 2021, 12:06:01 AM2/6/21

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Hello,

Is wb97xd functional is included in nwchem7 ?

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Thanks & Regards

Siddharth Sankar Dutta

Research Scholar (Ph.D)

School of Chemical Sciences

National Institute of Science Education and Research

Tehsildar Office,Khurda,Pipli,Near Jatni,Odisha-752050

Niri Govind

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Feb 10, 2021, 12:32:10 PM2/10/21

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Hi Siddharth,

We have not implemented this functional yet. We will look into it.

Best,

-Niri

Niri Govind

PNNL

niri....@pnnl.gov

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Stephen Weitzner

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Feb 17, 2023, 7:32:48 PM2/17/23

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Hi Niri,

Has there been any recent progress in implementing this functional?

Best,

Stephen Weitzner

LLNL

Edoardo Aprà

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Feb 17, 2023, 9:59:23 PM2/17/23

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w97x and w97x-d3 are available in the master branch and the upcoming 7.2.0 release

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