CAP in RT-TDDFT - NWChem 7.0.2

[Carles]

Greetings,

I have been trying the example given at the end of the page

https://nwchemgit.github.io/RT-TDDFT.html

concerning MO CAP. I don't obtain any difference between the water absorption spectrum using the CAP, I have been trying several different CAP parameters. 

Can somebody tell me whether it works for you?

Thanks a lot!

Carles

The input given is 

## aug-cc-pvtz/PBE0 optimized
geometry "system" units angstroms noautosym noautoz nocenter
  O     0.00000043     0.11188833     0.00000000
  H     0.76000350    -0.47275229     0.00000000
  H    -0.76000393    -0.47275063     0.00000000
end

set geometry "system"

basis spherical
  * library 6-31G*
end

dft
  xc pbe0
  convergence density 1d-9
end
task dft

rt_tddft
  dt 0.2
  tmax 250.0

  print dipole field energy charge

  mocap
    expconst 1.0     # exponential constant for CAP
    emin 0.5         # any MO with eigenvalue >= 0.5 Ha will have CAP applied to it
    prefac 1.0       # prefactor for exponential
    maxval 100.0     # clamp CAP at this value (in Ha)
    ## off              # turn off CAP -> I have made this line as a comment
    nochecks         # disable checks for speed
    noprint          # don't print CAP value
  end

  field "kick"
    type delta
    max 0.0001
    polarization z
  end

  excite "system" with "kick"
end
task dft rt_tddft

[Edoardo Aprà]

Instead of commenting out the #off line, please change it to on, instead.

mocap
    expconst 1.0     # exponential constant for CAP
    emin 0.5         # any MO with eigenvalue >= 0.5 Ha will have CAP applied to it
    prefac 1.0       # prefactor for exponential
    maxval 100.0  # clamp CAP at this value (in Ha)

    on                    # turn on CAP

    nochecks         # disable checks for speed
    noprint          # don't print CAP value
  end

Sorry for the misleading and brief documentation. It has been updated.

[Carles]

Dear Edoardo,

oh, yes, now it works.

Thanks a lot!

Carles

El dia divendres, 6 de maig de 2022 a les 3:02:23 UTC+2, Edoardo Aprà va escriure: