Geoff/Shahab,
Have a look at the example below for projection molecular orbitals from a small basis to a larger one.
Among the key ingredient that are needed: definition of both the smaller and the larger basis set, plus mention of the small basis set in the "input project" line.
Cheers, Edo
start he
geometry
he 0 0 0
symmetry oh
end
basis small
* library sto-3g
end
basis large
* library 3-21g
end
set "ao basis" small
dft
vectors input atomic output small.mos
end
task dft
set "ao basis" large
dft
vectors input project small small.mos output large.mos
end
task dft
|