Input 07-casida-photons.01-gs.inp

Commits > Commit a4341ac9f169107ec4cef5019cc6269df7c401ac > Run spack_foss-2023a_valgrind

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.283000190000000e+00 -1.283000280000000e+00 1.000000000000000e-04 8.999999989711682e-08 PASS
HOMO -2.436470000000000e-01 -2.436470000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
LUMO 1.899930000000000e-01 1.899930000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
State 27 3.555030000000000e-01 3.555030000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs