Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
the_density_functional_program [2026/04/17 18:27] – [Rangehybrid methods (RANGEHYBRID)] hesselmannthe_density_functional_program [2026/04/17 18:29] (current) – [Rangehybrid methods (RANGEHYBRID)] hesselmann
Line 127: Line 127:
 </code> </code>
  
-When using any of Molpro's internal range-separated functionals instead (including ''EXERFPBE'', ''ECERFPBE'', ''SRB88'', ''SRLYP'', ''EXERF'', ''ECERF'' and more) the following default values for the underlying parameters will be used if no input is made to change them: ''MU''=0.5, ''SRFAC''=0.0, ''LRFAC''=1.0. Note that changing the parameters will only work locally for the respective calculation, but it Molpro will reset to the default again if a successive RS DFT calculation is done without specifying the parameters on the input.+When using any of Molpro's internal range-separated functionals instead (including ''EXERFPBE'', ''ECERFPBE'', ''SRB88'', ''SRLYP'', ''EXERF'', ''ECERF'' and more) the following default values for the underlying parameters will be used if no input is made to change them: ''MU''=0.5, ''SRFAC''=0.0, ''LRFAC''=1.0. Note that changing the parameters will only work locally for the respective calculation, but Molpro will reset to the default again if a successive RS DFT calculation is done without specifying the parameters on the input.
  
 Finally, sr-DFT/lr-post-HF calculations can be done by adding, within a call of the chosen post-HF program, two subcommands: ''srxcdft'' followed by the desired short-range functionals (e.g. ''%%srxcdft,exerf,ecerf;%%''), and ''dftden'' followed by the record number from which the density for the sr functionals is taken. Implementations are available for ''ci'', ''mp2'', ''ccsd'', ''%%ccsd(t)%%'', ''rpatddft'', and the corresponding local MP2 and CC methods w/wo density-fitting. Finally, sr-DFT/lr-post-HF calculations can be done by adding, within a call of the chosen post-HF program, two subcommands: ''srxcdft'' followed by the desired short-range functionals (e.g. ''%%srxcdft,exerf,ecerf;%%''), and ''dftden'' followed by the record number from which the density for the sr functionals is taken. Implementations are available for ''ci'', ''mp2'', ''ccsd'', ''%%ccsd(t)%%'', ''rpatddft'', and the corresponding local MP2 and CC methods w/wo density-fitting.