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provder for Ha to eV

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Yann Damour 2022-05-19 10:42:29 +02:00 committed by Anthony Scemama
parent f4b5cf7abf
commit a7ec66026f
1 changed files with 2 additions and 2 deletions
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4
src/cisd/cisd.irp.f
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@ -120,8 +120,8 @@ subroutine run
print*,'******************************' print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)' print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1))*27.211396641308d0, & print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev, &
(cisdq(i) - cisdq(1)) * 27.211396641308d0 (cisdq(i) - cisdq(1)) * ha_to_ev
enddo enddo
endif endif