dft spin-spin coupling and solvation

[Miro]

Hello,

when trying to compute dft (as odft) spin-spin coupling with cosmo solvation model, I get  (NW 7.0.1) "uhf_energy not compatible with COSMO ".

Is it possible to have solvation corrected dft spin-spin coupling ?

The manual in https://nwchemgit.github.io/COSMO-Solvation-Model.html#cosmo-solvation-model says :

"The NWChem COSMO module implements algorithm for calculation of the energy for the following methods:

1. Restricted Hartree-Fock (RHF),
2. Restricted open-shell Hartree-Fock (ROHF),
3. Restricted Kohn-Sham DFT (DFT),
4. Unrestricted Kohn-Sham DFT (ODFT),"
   

Miro

[Edoardo Aprà]

I think this topic has already been discussed in the following thread

https://groups.google.com/g/nwchem-forum/c/BMr4t89R0dU/m/iVR-T_y7BAAJ

[Miro]

Hi Edo

this topic https://groups.google.com/g/nwchem-forum/c/BMr4t89R0dU/m/iVR-T_y7BAAJ  does not say about spinspin coupling and cosmo in dft.

Only odft method works for spin-spin coupling, but cosmo model does not work with odft.  Do you have a test in NWChem for such combination of functionalities ?

[Miro]

Well,

dft
  odft # for spinspin coupling
  direct
  grid fine
  xc b3lyp
  mult 1
  noprint "final vectors analysis"
end
property
  giao
  shielding 1  2
  spinspin  3  2 23 2 30 2 31
end

cosmo
  solvent chcl3
end
task dft property

gives the error message

 uhf_energy not compatible with COSMO                   0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
     0:
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 A feature requested has not yet been implemented
 
 ------------------------------------------------------------------------
 For more information see the NWChem manual at
 https://github.com/nwchemgit/nwchem/wiki

[Edoardo Aprà]

Could you post the full input and output files?

[Miro]

Hi,

input, output files are attached.

Miro

[Edoardo Aprà]

Commit https://github.com/nwchemgit/nwchem/commit/1aa1b0d9bc0116b1ea1164f16d4b174d6f05bac1 addresses this issue.