| 12:54:58 PM PDT - Fri, Oct 16th 2015 |
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My DFT calculation worked wonderfully. I wanted to get frequency data so I input "frequencies" in my task after "task DFT optimize" in my input file. However I get this error in my output file ...
--task: no task input for theory? --
How do I fix this issue?
Down below is the input file.
start OsCl5O-3 - DFT optimized geometry
echo
memory stack 2700 mb heap 200 mb global 2500 mb
charge -3
geometry noautosym units angstroms
Os -0.00000497 0.00000393 0.16419907
O -0.00010064 0.00009742 1.98152281
Cl 2.54610538 0.03829342 0.10696008
Cl -0.03827676 -2.54612156 0.10702540
Cl 0.00009429 -0.00009025 -2.50638798
Cl 0.03829033 2.54612324 0.10680611
Cl -2.54610764 -0.03830619 0.10673448
end
basis spherical
Os library crenbl_ecp
Cl library crenbl_ecp
O library crenbl_ecp
end
ecp
Os library crenbl_ecp
Cl library crenbl_ecp
O library crenbl_ecp
end
dft
xc m06
maxiter 300
end
task DFT optimize frequencies
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