[molpro-user] LBE0AC

Andreas Hesselmann andreas.hesselmann at chemie.uni-erlangen.de
Mon Jan 8 13:51:34 GMT 2007


Dear Glen,

a possible valid input which compares 
LPBE0AC with PBE0AC for Neon is given here:

gexpec,qmrr
gprint,orbitals
geometry={nosym; ne}
basis=avqz

{ks,lhf,pbec,pbex
dftfact,0.25,1.0,0.75
asymp,0.2
start,atdens}

{ks,pbe0
asymp,0.2
start,atdens}

Best wishes,
Andreas




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