Incorrect nelec in quantum chemistry-formatted "ccECP-soft" pseudopotentials

[ghost]

Dear all,

While attempting to use the ccECP-soft pseudopotentials recently reported on the arXiv by @bkincaid256, @aannabe and I found that all of the quantum chemistry formats (gamess, dirac, etc.) list "nelec" as the atomic number instead of the number of core electrons. With chromium as an example,

ecp Cr nelec 24 Cr ul 1 3.497383 14.000000 3 3.611831 48.963362 2 3.449201 -56.466431 2 2.009794 0.968440 Cr s 2 9.800322 89.846846 2 8.010010 18.997257 Cr p 2 8.785958 44.926062 2 7.014726 14.003861 end

should instead be

ecp Cr nelec 10 Cr ul 1 3.497383 14.000000 3 3.611831 48.963362 2 3.449201 -56.466431 2 2.009794 0.968440 Cr s 2 9.800322 89.846846 2 8.010010 18.997257 Cr p 2 8.785958 44.926062 2 7.014726 14.003861 end

Best regards, Dan Staros

[aannabe]

Also, the *.man files should be deleted for these cases, as they are latex-type files only.

[bkincaid256]

@djstaros I have just finished a pull request that should correct the issues with the files as well as remove the unnecessary .man files as suggested by @aannabe.