| 7:11:43 AM PDT - Tue, Jun 18th 2013 |
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Hi, If I remember correctly I think xc_getv.F does two things. In addition to the xc it also calculates the coulomb bit. We need to isolate the Coulomb from this. If you use a charge density fitting basis, then the Coulomb part is calculated separately from the xc. Try this out. I will take a look at the code and let you know. Can you try the following input file ?
Best,
-Niri
niri.govind@pnl.gov
start he
print high
title "Helium cc-pvdz SCF"
geometry
he 0 0 0
he 10.0 0 0
he 0 10.0 0
he 0 0 10.0
end
basis "cd basis"
he s
0.32 1.00
end
basis spherical
he s
0.32 1.00
end
dft
XC slater vwn_5
end
task dft
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