Hi,
I am trying to swap two orbitals (one occupied and the other unoccupied) to create an excited state at a 3 atom Pt cluster and optimize it with SO-DFT. I used the following input structure which previously worked for non-SO DFT, but could not get the achieved swapping. Is orbital swap possible with SODFT? Is there any other way to create excited state? Thanks.
restart
echo
memory total 1000 mb
geometry units angstroms noautoz autosym
Pt -0.72413921 -1.25797160 0.00000000
Pt -0.72556183 1.25879229 0.00000000
Pt 1.44970103 -0.00082069 0.00000000
end
BASIS "ao basis" spherical PRINT
...
END
ECP
...
END
SO
...
END
dft
mult 3
vectors input tri_excited.movecs output tri_excited.movecs
xc xperdew91 perdew91
...
end
task sodft
dft
mult 3
xc xperdew91 perdew91
vectors input tri_excited.movecs swap 52 56 output tri_excited_v2.movecs
...
end
task sodft
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