Using Long Range Corrected DFT Functionals


Just Got Here
Good Evening All,

I'm trying to obtain the Absorbance spectra of a gold dimer. Specifically I'm trying to use the long range corrected version of wPBE using the input values from the NwChem documentation

I'm getting the following error when I try to run it.
   xc_input: invalid format        0 


Here is the input
SCRATCH_DIR ./scratch
PERMANENT_DIR ./restart

echo
start gold_dimer_spectra

title "Gold lanl2dz LC-wPBE Spectra"
 
geometry units angstroms
    symmetry c1
    Au     0.00000000     0.00000000    -1.30000000
    Au     0.00000000     0.00000000     1.3000000
end

basis
    Au library "lanl2dz ecp"
end

ecp
    Au library "lanl2dz ecp"
end    

DFT
    xc xwpbe 1.00 cpbe96 1.0 hfexch 1.00
    cam 0.3 cam_alpha 0.00 cam_beta 1.00
END 
TDDFT
    NROOTS 10
    FREEZE atomic 
END
   

TASK TDDFT FREQUENCIES


Any suggestions are appreciated.

Sincerely,

Forum Regular
With range-separated functionals, you need to use the direct algorithm. Please add direct to your dft block.

Just Got Here
Good Evening,

I added the direct instruction to the DFT block and got the same error message.

I tested the other Long Range functionals listed on the webpage and they all worked (with the direct instruction) except for wPBE and wPBEh.

For now I'll just use a different functional.

Thank you for the help.



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