Please tell me how to set the basis for the ECP?
I found that this version works:
start nw
charge 0
geometry
Tl 0.00000008649682 0.00000008649682 1.16307749470199
F 1.20146721123637 1.20146721123637 -0.03838606226338
F 0.43976750287250 -1.64123480060569 -0.03838571621930
F -1.64123480060569 0.43976750287250 -0.03838571621930
end
basis cartesian
* library def2-tzvp
end
ecp
Tl library def2-ecp
end
dft
cgmin
xc m06
end
driver
clear
TIGHT
eprec 1e-06
maxiter 2000
end
task DFT optimize
In the "basis" I set def2-tzvp for all atoms, and in the "ecp" I add def2-ecp for thallium only.
But is it right?
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