TURBOMOLE Users Forum
TURBOMOLE Modules => Rirpa => Topic started by: fsymalla on January 11, 2024, 05:05:24 PM
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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
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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
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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
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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