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kohn-sham_random-phase_approximation [2023/02/22 14:12] – [RIRPA program] chemieegortrushikohn-sham_random-phase_approximation [2023/08/13 20:11] – [RIRPA program] chemieegortrushi
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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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 </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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   * **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** scaling 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’)