diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f index f72197c2..57bf7789 100644 --- a/src/cis/cis.irp.f +++ b/src/cis/cis.irp.f @@ -74,7 +74,7 @@ subroutine run print*,'******************************************************' print*,'Excitation energies (au) (eV)' do i = 2, N_states - print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1))/0.0367502d0 + print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1)) * 27.211396641308d0 enddo print*,'' endif diff --git a/src/cisd/cisd.irp.f b/src/cisd/cisd.irp.f index fca3b10e..a6211d20 100644 --- a/src/cisd/cisd.irp.f +++ b/src/cisd/cisd.irp.f @@ -95,8 +95,8 @@ 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