SMD calculation for an undefined solvent

[Andreas Mavrandonakis]

Dear all,
I am trying to calculate the solvation free energy of an organic molecule in an undefined solvent with SMD.
Following the instructions from the Wiki "The user can specify a solvent that is not on the list by omitting the solvent keyword and instead introducing user-provided values for the following solvent descriptors:.." , I could set up a calculation , since I know all the descriptors of my solvent.

So, the input looks like this:

cosmo

 do_cosmo_smd true

 dielec 37.2190

 sola  0.0000

 solb  0.7400

 solc  0.0000

 solg 49.5600

 solh  0.0000

 soln  1.4305

end

These parameters have been taken from the DMF. I wanted to test, if NWChem would give me the same results as by using "solvent dmf" . 
NWChem runs fine without any problem.
However, when i look at the output file, I noticed that the program calculates it as an aqueous SMD model and reports:

 solvent parameters

 solvname_short: h2o

 solvname_long:  water

 dielec:       37.2190

 dielecinf:     1.7769

 aqueous SMD model solvent descriptors

 dielec:       37.2190

 sola:          0.0000

It seems that it neglects all other solvents descriptors: solb, solc, solg, solg , and it only reads dielec, sola and soln.

Do you have any idea, how I can properly run the SMD calculation for an unspecified solvent?
Or is there a bug in NWChem ?

Thank you.

Best,
Andreas

[Edoardo Aprà]

We can definitely say you have uncovered a bug.

However, there is a workaround to trigger Cosmo SMD to switch to a non aqueous solvent.

You have to supply a solvent keyword for a non existing solvent (e.g. solvent mysol)

Here is the related SMD input section

cosmo
 do_cosmo_smd
 dielec       37.2190
 dielecinf    2.0463

 sola          0.0000
 solb          0.7400
 solc          0.0000
 solg         49.5600
 solh          0.0000
 soln          1.4305

 solvent mysol
end