diff --git a/src/property/hnd_spinspin.F b/src/property/hnd_spinspin.F index ee31671052..09b0260077 100644 --- a/src/property/hnd_spinspin.F +++ b/src/property/hnd_spinspin.F @@ -1,5 +1,5 @@ subroutine hnd_spinspin(rtdb,basis,geom) -c $Id: hnd_spinspin.F,v 1.11 2005-05-05 22:54:17 bert Exp $ +c $Id: hnd_spinspin.F,v 1.12 2006-09-18 15:56:18 bert Exp $ implicit none #include "errquit.fh" #include "global.fh" @@ -179,6 +179,13 @@ c goto 911 endif c +c UHF or UDFT but still closed shell +c + if (nopen(1).ne.nopen(2)) then + if (ga_nodeid().eq.0) write(luout,7001) + goto 911 + endif +c c Make sure the CPHF knows that a DFT run is also UHF c if (.not. rtdb_cput(rtdb, 'scf:scftype', 1, scftyp)) @@ -312,6 +319,8 @@ c return 7000 format(/,6x,'Indirect spin-spin coupling not calculated for RHF', 1 /,6x,'wave functions: needs UHF wave function') + 7001 format(/,6x,'Indirect spin-spin coupling not calculated for open', + 1 /,6x,'shell wave functions: needs closed shell UHF!') 9000 format(6x,49(1h-),/, & 6x,'Atom ',i4,': ',i3,'-',a2,' and Atom ',i4,': ', & i3,'-',a2,//,