TURBOMOLE Modules > Rirpa

how to use sigma functionals in TM 7.8

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fsymalla:
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:
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:
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:
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

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