Input 03-xc.pbe0_fock.inp

Commits > Commit a4341ac9f169107ec4cef5019cc6269df7c401ac > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
PBE0 Fock Eigenvalue up -1.024753000000000e+00 -1.024722000000000e+00 3.410000000000000e-05 -3.099999999989222e-05 PASS
PBE0 Fock Eigenvalue dn -8.208990000000000e-01 -8.208640000000000e-01 3.850000000000000e-05 -3.500000000000725e-05 PASS
PBE0 Fock Correlation -2.521400000000000e-01 -2.521371850000000e-01 3.100000000000000e-06 -2.814999999989354e-06 PASS
PBE0 Fock Int[n*v_xc] -3.236491900000000e-01 -3.236457000000000e-01 3.840000000000000e-06 -3.489999999994886e-06 PASS
PBE0 Fock Total -5.804006100000000e-01 -5.803856600000000e-01 1.640000000000000e-05 -1.494999999995805e-05 PASS
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