xc input: invalid format
Clicked A Few Times
4:12:06 PM PDT - Thu, May 22nd 2014
Hi,

I am attempting a TDDFT energy calculation on a small metal complex. The relevant part of my input reads
dft
   odft
   mult 6
   xc b3lyp
   vectors output comp.movecs
   iterations 999
   grid fine
   noio
end

tddft
   rpa
   nroots 10
   algorithm 1
end

# B3LYP
task tddft energy

# CAM-B3LYP
dft
   xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 cam 0.33
      cam_alpha 0.19 cam_beta 0.46
end
task tddft energy


The B3LYP TDDFT completes, but the CAM-B3LYP chokes during input parsing:
...
              Target root =      1
          Target symmetry = none
      Ground state energy =  -2103.175698344862
        Excitation energy =      0.055532101594
     Excited state energy =  -2103.120166243269


 Task  times  cpu:     1485.5s     wall:     1310.9s


                                NWChem Input Module
                                -------------------



 xc [acm],
 [b3lyp     ],
 [beckehandh],
...
------------------------------------------------------------------------
 xc_input: invalid format        0
 ------------------------------------------------------------------------
 There is an error in the input file


The input for the functional is taken straight from the documentation page, so I'm at a loss. Is CAM-B3LYP allowed for TDDFT?

Thanks; Chris

Forum Vet
9:18:41 AM PDT - Fri, May 23rd 2014
Chris,
The definition of the Cam coefficients (cam, cam_alpha and cam_beta) needs to be
in a new line, not in the same line as the XC functionals definition, as in the example below

# CAM-B3LYP
dft
 direct
 xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
 cam 0.33  cam_alpha 0.19 cam_beta 0.46
end

task tddft energy

Clicked A Few Times
10:36:18 AM PDT - Fri, May 23rd 2014
Ahhh, thanks Edo. Although it's clear now that I look at the Web doc examples, that could be useful to emphasize there. I had thought it was part of the functional definition...

Thanks for the help!


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