Hello there,
At least in the latest development version, July 2014, there is a bug in the definition of atomic radii if ECPs are used. With an ECP attached, the ESP code interprets the atom type in question to be that of atomic number (total electrons - ECP core electrons). For example, silver with a 28e ECP is interpreted to be element 47-28=19=K instead of Ag...
So when using standard radii, they are wrongly assigned. Further, if one wants to define non-standard radii (or want to circumvent the bug) by explicitly defining them in the input, one has to use the incorrect atomic number for this. Which becomes a real problem if the molecule already contains an element of the type in question.
Simple dummy-example below for AgK.
Cheers,
Mikael J.
http://www.iki.fi/~mpjohans
start AgK
title "AgK RESP"
geometry units angstrom
Ag 0.000 0.000 -1.518
K 0.000 0.000 1.518
end
basis spherical
* library Def2-SVP
end
ecp spherical
Ag library "Stuttgart RSC 1997 ECP"
end
dft
xc xpbe96 cpbe96
noio
direct
iterations 100
end
esp
restrain hyperbolic
#radius 19 0.134
end
task dft energy
task esp
|