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update au to eV

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Yann Damour 2022-05-19 10:28:05 +02:00 committed by Anthony Scemama
parent 1d4ec1ce93
commit f4b5cf7abf
1 changed files with 2 additions and 2 deletions
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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))/0.0367502d0, & print*, i ,(CI_energy(i) - CI_energy(1))*27.211396641308d0, &
(cisdq(i) - cisdq(1)) / 0.0367502d0 (cisdq(i) - cisdq(1)) * 27.211396641308d0
enddo enddo
endif endif