Author Topic: how to use sigma functionals in TM 7.8  (Read 5525 times)

fsymalla

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how to use sigma functionals in TM 7.8
« on: January 11, 2024, 05:05:24 PM »
Dear Turbomole experts,

 in the TM 7.8 release notes it is written about the implementation of :
"rirpa: energy and analytical gradient for various sigma functionals"

I would like to try these sigma functionals, however i can not find any documentation or options in define.
Could someone give me an example of how to use these?

Best regards
Franz

yannickf

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Re: how to use sigma functionals in TM 7.8
« Reply #1 on: January 11, 2024, 06:30:36 PM »
Dear Franz,

based on the control in the test directory /TURBOTEST/rirpa/short/O2.GRAD.SIGMA you need to add the functional in the rirpa data group.

$rirpa
    sigmafunc pbe_s1
    npoints 100
    gausslegendre
    rpagrad

Hope this helps,

Yannick


fsymalla

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Re: how to use sigma functionals in TM 7.8
« Reply #2 on: January 12, 2024, 11:00:22 AM »
Dear Yannick,
thank you very much for your help, specifically for this use case but also for pointing out TURBOTEST to me.
Best regards
Franz

yannickf

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Re: how to use sigma functionals in TM 7.8
« Reply #3 on: January 12, 2024, 12:21:10 PM »
Dear Franz,

according to the code the following sigma functionals are available: "pbe_w1, pbe_s1_ pbe_s2, pbe0_w1, pbe0_s1, pbe0_s2, b3lyp_w1, tpss_w1, see J. Chem. Phys. 157, 114105 (2022)". I assume that you need to set the functional in the DFT section accordingly.

Best,

Yannick