Dear all,
I use the key:
vectors output a.mo
to generate molecular orbital coefficients of H2O.
Then I read the binary file a.mo and print the MOs into
an ascii file.
But I found that the MOs will change a little for each independent calculation.
For example the first 3 components of eigenstate 7:
7 -5.605635394791E-14 1.494038886042E-14 -4.073223157190E-01
7 -5.431344674225E-14 8.877177118968E-15 -4.073223157190E-01
So, my questions:
Is there any random number used during the DFT calculation?
What causes this phenomenon?
Thanks in advanced!
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geometry "Dgeom" nocenter noautosym
O 0.00000000 5.00000000 -0.11918080
H 0.75933535 5.00000000 0.47685200
H -0.75933535 5.00000000 0.47685200
end
basis "Dbas"
end
set "geometry" "Dgeom"
set "ao basis" "Dbas"
property
center com
end
dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct
print "final vectors"
[color=red]vectors output a.mo[/color]
end
task dft
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