LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

update au to eV

Browse Source
This commit is contained in:
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/cisd/cisd.irp.f
View File

@ -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