Author Topic: Modification of revM11  (Read 4221 times)

marand

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Modification of revM11
« on: July 11, 2023, 08:45:32 AM »
Dear users and developers

I need to perform TDDFT calculations of excited states for some copper (1) complex. Apart from other attempts, I need to use an optimized version of revM11 functional,
for which the "best" value of omega would be 0.12 (instead of 0.33, as it is set in the original version of this revM11 functional).

Turbomole allows for modifications of parameters for several functionals (like CAM-B3LYP, for which you just specify CAM-B3LYP-own and then the three key parameters - alpha, beta, and omega follow). Unfortunately, there seems to be no such way for revM11.

I would be grateful for showing me the way to change the value of omega for revM11, or pointing me at the right direction.
Yours sincerely
Marcin Andrzejak

chris.hol

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Re: Modification of revM11
« Reply #1 on: July 11, 2023, 10:55:44 AM »
Dear Marcin,

unfortunately there is an problem with modifying this parameter in revM11: The parameters overflow the maximum line length currently possible when reading them in. The revM11 functional is taken from LibXC, and has 27 parameters - so the correct modification would be

Code: [Select]
$dft
    functional libxc xc_hyb_mgga_x_revm11
    functional libxc add 1 xc_mgga_c_revm11
    functional libxc extparams 1  -0.3288860885 -8.3888150476  0.7123891057  3.6196212952  4.3941708207  5.0453345584 7.8667061191 0.0000000000  0.0000000000  0.0000000000  0.0000000000 0.0000000000 1.1038860885  8.0476369587 -0.7353624773 -2.4735275550 -4.7319060355 -5.8502502096 -7.5059975327  0.0000000000  0.0000000000  0.0000000000  0.0000000000  0.0000000000 1.0 -0.775 0.112

The parameter you want to modify is the last one in the list. However, this extparams line is too long currently :( Sorry, this is on oversight on my side, I simply never thought of reading in that many parameters so that overflowing a line could be a problem.
This will be fixed in the next version. Also, I have added a more convenient version to modify a single parameter in functionals with that many parameters. Starting from the next version, (so not yet working as of V7.7!), the following input will also do the trick:

Code: [Select]
$dft
    functional libxc xc_hyb_mgga_x_revm11
    functional libxc add 1 xc_mgga_c_revm11
    functional libxc modparam 1 27 0.112

All the best,
Christof

marand

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Re: Modification of revM11
« Reply #2 on: July 12, 2023, 09:29:10 AM »
Dear Christof

Thank you for the clarification, even though this isn't exactly what I would dream of hearing ;)

Yours!
Marcin