write orca SMD

[joegair]

When I use solvent = ImplicitSolvent("SMD", "water") to write an ORCA input file, the resulting file contains

! CPCM(water)
%cpcm
    smd    true
end

This input raises an error in ORCA 5.0.3

     Error: Missing keyword in CPCM block
     Missing keyword : SMDsolvent

A functional input looks like

! CPCM
%cpcm
    smd    true
    SMDsolvent "water"
end

It is fine to work around this by adding ORCA_BLOCKS={'cpcm':['SMDsolvent "water"']} to 'geom.write'. It would be nice if this was built in.

[ajs99778]

Thanks for reporting this, I appreciate all the recent feedback. This will be fixed soon.

[ajs99778]

fixed