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kohn-sham_random-phase_approximation [2023/02/12 17:09] – Documentation for RIRPA/URIRPA is introduced: separate subsection and two sentences in the first paragraph. chemieegortrushikohn-sham_random-phase_approximation [2024/07/12 08:37] (current) – external edit 127.0.0.1
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 Example input file for spin-restricted calculations for the CO molecule: Example input file for spin-restricted calculations for the CO molecule:
-<code> +<code - examples/co_rirpa.inp>
-memory,8000,m ! memory specification+
 gthresh,twoint=1d-20,energy=1d-10,orbital=1d-8 ! tighter thresholds are recommended gthresh,twoint=1d-20,energy=1d-10,orbital=1d-8 ! tighter thresholds are recommended
 gdirect ! integral-direct mode gdirect ! integral-direct mode
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 {cfit,basis_coul=aug-cc-pwCV5Z/mp2fit,basis_exch=aug-cc-pwCV5Z/mp2fit} {cfit,basis_coul=aug-cc-pwCV5Z/mp2fit,basis_exch=aug-cc-pwCV5Z/mp2fit}
  
-acfd;rirpa ! RPA/σ-functional calculation; one can use alternatively: ksrpa;rirpa+acfd;rirpa ! RPA/sigma-functional calculation; one can use alternatively: ksrpa;rirpa
 </code> </code>
 As well as an example of spin-unrestricted calculation for the NH<sub>2</sub> molecule: As well as an example of spin-unrestricted calculation for the NH<sub>2</sub> molecule:
-<code> +<code - examples/nh2_urirpa.inp>
-memory,8000,m ! memory specification+
 gthresh,twoint=1d-20,energy=1d-10,orbital=1d-8 ! tighter thresholds are recommended gthresh,twoint=1d-20,energy=1d-10,orbital=1d-8 ! tighter thresholds are recommended
 gdirect ! integral-direct mode gdirect ! integral-direct mode
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 {cfit,basis_coul=aug-cc-pwCV5Z/mp2fit,basis_exch=aug-cc-pwCV5Z/mp2fit} {cfit,basis_coul=aug-cc-pwCV5Z/mp2fit,basis_exch=aug-cc-pwCV5Z/mp2fit}
    
-acfd;urirpa ! RPA/σ-functional calculation; one can use alternatively: ksrpa;urirpa+acfd;urirpa ! RPA/sigma-functional calculation; one can use alternatively: ksrpa;urirpa
 </code> </code>
 The following options are available for the RIRPA and URIRPA programs:\\ The following options are available for the RIRPA and URIRPA programs:\\
-* **orb** record number containing the orbital coefficients, eigenvalues, etc. from the preceding DFT calculation (default: ‘2100.2’ and ‘2200.2’ for RIRPA and URIRPA, respectively)\\ +  * **orb** record number containing the orbital coefficients, eigenvalues, etc. from the preceding DFT calculation (default: ‘2100.2’ and ‘2200.2’ for RIRPA and URIRPA, respectively)\\ 
-* **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’)\\ 
-* **thr_fai_ri** threshold for processing RI basis according to Section IIB5 in Ref. [7] (default: ‘1d-14’)\\ +  * **thr_fai_ri** threshold for processing RI basis according to Section IIB5 in Ref. [7] (default: ‘1d-14’)\\ 
-* **thr_rpa** threshold for throwing out contributions corresponding to small eigenvalue differences during construction of the response function (default: ‘1d-6’)\\ +  * **thr_rpa** threshold for throwing out contributions corresponding to small eigenvalue differences during construction of the response function (default: ‘1d-6’)\\ 
-* **nquadint** number of logarithmically spaced intervals for frequency integration (default ‘1’)\\ +  * **nquadint** number of logarithmically spaced intervals for frequency integration (default ‘1’)\\ 
-* **nquad** number of points per interval for frequency integration (default '50')\\ +  * **nquad** number of points per interval for frequency integration (default '50')\\ 
-* **w0** caling factor for rational the function mapping the Gauss–Legendre quadrature for the interval [−1, 1] to the interval [0, ∞], see Eqs. 37-38 in Ref. [4] for details (default: ‘2.5’)\\ +  * **w0** scaling factor for the rational function mapping the Gauss–Legendre quadrature for the interval [−1, 1] to the interval [0, ∞], see Eqs. 37-38 in Ref. [4] for details (default: ‘2.5’)\\ 
-* **vc_scal** scaling factor for the Coulomb kernel, which can be used to mimic the effect of the inclusion of the exact-exchange kernel. In the special case of non-spin-polarized two-electron systems, the RPA calculation with a Coulomb kernel scaled by 1/2 is equivalent to including of the exact-exchange kernel. Implemented only in RIRPA (default: ‘1d0’)\\ +  * **vc_scal** scaling factor for the Coulomb kernel, which can be used to mimic the effect of the inclusion of the exact-exchange kernel. In the special case of non-spin-polarized two-electron systems, the RPA calculation with a Coulomb kernel scaled by 1/2 is equivalent to including of the exact-exchange kernel. Implemented only in RIRPA (default: ‘1d0’)\\ 
-* **verb** determines the level of verbosity in the output file, integer values of 0, 1, 3 provide different levels of verbosity (default ’0’)+  * **verb** determines the level of verbosity in the output file, integer values of 0, 1, 3 provide different levels of verbosity (default ’0’)