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hyperfine coupling: stop when wavefunction is closed-shell https://github.com/nwchemgit/nwchem/issues/788

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edoapra 2023-05-30 11:30:01 -07:00
parent 61a049ae7f
commit 8e650d45f4
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src/property/prp.F
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@ -186,6 +186,13 @@ c
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 -----