problem using def2-sv(p) basis

From NWChem

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

Click here for full thread
Clicked A Few Times
Threads 15
Posts 31
Input file:

start 1ee2s_bp86_def2_sv_p_sp

geometry units angstrom
"82 atoms"
end

basis
O library Def2-SV(P)
H library Def2-SV(P)
C library Def2-SV(P)
P library Def2-SV(P)
Rh library "Stuttgart RSC ECP"
end

ecp
Rh library "Stuttgart RSC ECP"
end

dft
xc becke88 perdew86
iterations 5000
grid nodisk
end

driver
maxiter 6000
end

task dft energy


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