Kmh603
You can easily get your desired open-shell singlet solution by using the DFT module (and choosing
HF exchange), by selecting a multiplicity of -2 for the second lithium atom.
The input below shows all the needed steps.
start li2
geometry lidimer noautosym units angstrom
Li 8.00 0.00 0.00
Li 0.00 0.00 0.00
END
geometry li1 noautosym units angstrom
Li 8.00 0.00 0.00
END
geometry li2 noautosym units angstrom
Li 0.00 0.00 0.00
END
BASIS spherical
Li library def2-qzvpp
end
SET geometry li1
dft
xc hfexch
mult 2
ADAPT OFF
SYM OFF
VECTORS INPUT atomic OUTPUT li1.movecs
END
TASK dft
SET geometry li2
dft
mult -2
VECTORS INPUT atomic OUTPUT li2.movecs
END
TASK dft
SET geometry lidimer
dft
odft
mult 1
VECTORS INPUT fragment li1.movecs li2.movecs OUTPUT lidimer.movecs
mulliken
END
task dft
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