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kohn-sham_random-phase_approximation [2023/02/14 18:03] – [RIRPA program] chemieegortrushi | kohn-sham_random-phase_approximation [2024/03/26 08:17] (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: | ||
- | < | + | < |
- | memory, | + | |
gthresh, | gthresh, | ||
gdirect ! integral-direct mode | gdirect ! integral-direct mode | ||
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{cfit, | {cfit, | ||
- | acfd;rirpa ! RPA/σ-functional calculation; | + | acfd;rirpa ! RPA/sigma-functional calculation; |
</ | </ | ||
As well as an example of spin-unrestricted calculation for the NH< | As well as an example of spin-unrestricted calculation for the NH< | ||
- | < | + | < |
- | memory, | + | |
gthresh, | gthresh, | ||
gdirect ! integral-direct mode | gdirect ! integral-direct mode | ||
Line 371: | Line 369: | ||
{cfit, | {cfit, | ||
- | acfd;urirpa ! RPA/σ-functional calculation; | + | acfd;urirpa ! RPA/sigma-functional calculation; |
</ | </ | ||
The following options are available for the RIRPA and URIRPA programs:\\ | The following options are available for the RIRPA and URIRPA programs:\\ | ||
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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 ' | * **nquad** number of points per interval for frequency integration (default ' | ||
- | * **w0** | + | * **w0** |
* **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’) |