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Ridft, Rdgrad, Dscf, Grad
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Obtain exchange energy from DFT calculation
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Topic: Obtain exchange energy from DFT calculation (Read 4270 times)
prasanta13
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Posts: 36
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Obtain exchange energy from DFT calculation
«
on:
November 10, 2021, 07:33:49 AM »
Hi there,
I am running few DFT calculation from Turbomole 7.5 with PBE, PBE0 functional. I want the exchange energy separated out in the output. Where to find the exchange energy in the output or how to get it printed in the output?
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Arnim
Developers
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Posts: 253
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Re: Obtain exchange energy from DFT calculation
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Reply #1 on:
March 03, 2022, 11:09:07 AM »
Hi,
please check in the control the data group $subenergy.
Cheers,
Arnim
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prasanta13
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Posts: 36
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Re: Obtain exchange energy from DFT calculation
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Reply #2 on:
March 08, 2022, 05:40:47 AM »
Thanks Arnim
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TURBOMOLE Users Forum
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TURBOMOLE Modules
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Ridft, Rdgrad, Dscf, Grad
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Obtain exchange energy from DFT calculation