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kohn-sham_random-phase_approximation [2024/03/25 13:14] – ascii examples maykohn-sham_random-phase_approximation [2024/07/12 08:37] (current) – external edit 127.0.0.1
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   * **dfit** logical flag to enable density fitting during the reference energy calculation (default: ’1’)\\   * **dfit** logical flag to enable density fitting during the reference energy calculation (default: ’1’)\\
   * **sigma** logical flag to enable σ-functional calculation (default: ’1’)\\   * **sigma** logical flag to enable σ-functional calculation (default: ’1’)\\
-  * **sigma_param** string containing a name for the parametrization used. Choose 'PBE_S2' [6], 'PBE0_S2' [6], 'TPSS_W' 1[5], 'B3LYP_W1' [5] parameterisation in combination with a preceding DFT calculation with PBE, PBE0, TPSS or B3LYP exchange correlation functional, respectively (default: ‘PBE_S2’)\\+  * **sigma_param** string containing a name for the parametrization used (default depends on exchange-correlation functional used in preceding DFT calculation: ‘PBE_S1’ [6] for PBE, ‘PBE0_S1’ [6] for PBE0, ‘TPSS_W1’ [5] for TPSS, ‘B3LYP_S1’ [5] for B3LYP)\\
   * **write_sigma** logical flag to enable writing of sigma.dat file with reference energy, frequency integration weights and σ-values (default: ’0’)\\   * **write_sigma** logical flag to enable writing of sigma.dat file with reference energy, frequency integration weights and σ-values (default: ’0’)\\
   * **thr_overlap_ri** threshold for processing RI basis according to Section IIB2 in Ref. [7] (default: ‘1d-99’)\\   * **thr_overlap_ri** threshold for processing RI basis according to Section IIB2 in Ref. [7] (default: ‘1d-99’)\\