hyperfine coupling: stop when wavefunction is closed-shell nwchemgit#788

edoapra · May 30, 2023 · 8e650d4 · 8e650d4
1 parent 61a049a
commit 8e650d4
Showing 1 changed file with 7 additions and 0 deletions.
diff --git a/src/property/prp.F b/src/property/prp.F
@@ -186,6 +186,13 @@ subroutine hnd_propty(rtdb,basis,geom)
         endif
         call hnd_hyperfine_ZORA(rtdb,basis,geom)
        end if
+      else
+         if (ga_nodeid().eq.0) then
+            write(luout,7000)
+ 7000 format(/,6x,'Indirect spin-spin coupling not calculated for RHF',
+     1       /,6x,'wave functions: needs UHF wave function')
+         endif
+         call errquit(' use ODFT input keyword ',0,0)
       end if
 c
 c     ----- electrostatic potential -----