diff --git a/src/cisd/cisd.irp.f b/src/cisd/cisd.irp.f index 86333852..abe66321 100644 --- a/src/cisd/cisd.irp.f +++ b/src/cisd/cisd.irp.f @@ -120,8 +120,8 @@ subroutine run print*,'******************************' print*,'Excitation energies (eV) (CISD+Q)' do i = 2, N_states - print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, & - (cisdq(i) - cisdq(1)) / 0.0367502d0 + print*, i ,(CI_energy(i) - CI_energy(1))*27.211396641308d0, & + (cisdq(i) - cisdq(1)) * 27.211396641308d0 enddo endif