different basis set by list of atoms

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Forum Vet
Threads 9
Posts 1575
Yes, It is possible by using different labels for the same element as in the example below


start bas

geometry
 fe1 0. 0. 0.
 fe2 0. 0. 2.5
end

basis
 fe1 library lanl2dz_ecp
 fe2 library ahlrichs_pvdz
end

ecp
 fe1 library lanl2dz_ecp
end

task dft


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC