Re: [Wien] elf calculations ?

2014-07-09 Thread Sebastien Petit
the quantity on a 3D uniform mesh. In the past we already plotted the ELF function, but there was the problem of quite large discontinuity at the sphere bondaries. F. Tran On Tue, 1 Jul 2014, Sebastien Petit wrote: Dear, I would like to know if it is possible to extract ELF values from

[Wien] elf calculations ?

2014-07-01 Thread Sebastien Petit
where the kinetic energy density $\tau(\vec{r})$ is saved ? It is one of the ingredient of ELF and I think that wien2k has to calculate this quantity for mBJ functionals. Thanks for your help Sebastien Petit ___ Wien mailing list Wien

[Wien] hf calculations

2013-12-13 Thread Sebastien Petit
, but i can not find it ... --)) Thanks for your help Sebastien Petit / / ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien