About the range-separated dRPA75rs and SCS-dRPA75rs methods

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3 months 4 days ago #821 by Feng Yu
Dear MRCC developers,

Thank you for paying attention to my message.
The range-separated dRPA75rs and SCS-dRPA75rs methods have been proposed in the reference (DOI: 10.1021/acs.jctc.9b00891). How to use these two methods in routine computations? I can not find any example in the recent manual and MTEST.

Best wishes,
Feng Yu

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3 months 2 days ago #825 by mezeipal
Dear Feng Yu,

I am glad that you are interested in these methods.
Unfortunately, there is no simple keyword yet, but you can use them in the following way.

In the MINP file, you have to include the following lines:
calc=scf
dft=userd
5
0.25 HFx
0.25 PBEx
0.50 PBEc
0.50 HYB_GGA_XC_LC_WPBE
0.50 lrHFx 1.50
7
0.25 HFx
0.25 PBEx
-0.50 PBEc
0.50 HYB_GGA_XC_LC_WPBE
0.50 lrHFx 1.50
1.00 srPBEc
1.00 lrdRPA 1.50

Furthermore, you have to recompile the LibXC library after replacing the hyb_gga_xc_lc_wpbe_init function in the hyb_gga_xc_hse.c file that you find in the src directory with the following:
static void
hyb_gga_xc_lc_wpbe_init(xc_func_type *p)
{
static int funcs_id [2] = {XC_GGA_X_WPBEH, XC_GGA_C_PBE};
static double funcs_coef[2] = {1.0, 1.0};

xc_mix_init(p, 2, funcs_id, funcs_coef);

p->cam_omega = 1.5;
p->cam_alpha = 1.0;
p->cam_beta = -1.0;
xc_gga_x_wpbeh_set_params(p->func_aux[0], p->cam_omega);
}
(Alternatively, you can also read the cam_omega value from a file.)

For the spin-component scaling, you can find the singlet and triplet contributions at the end of the output file. However, you can also use the lrdRPAs and lrdRPAt keywords in the second block of userd instead of lrdRPA.

Best regards,
Pal Daniel Mezei
The following user(s) said Thank You: Feng Yu

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