Input 01-casida.01-gs.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.997078840000000e+01 -1.997078840000000e+01 1.000000000000000e-08 0.000000000000000e+00 PASS
HOMO-1 -4.412100000000000e-01 -4.412100000000000e-01 2.210000000000000e-04 0.000000000000000e+00 PASS
HOMO -3.881840000000000e-01 -3.881840000000000e-01 1.940000000000000e-05 0.000000000000000e+00 PASS
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