Input 31-acetylene_b3lyp.01-gs.inp

Commits > Commit 7368b0b20aad13e0ecfc3e36ba5b1a9f5c3d54b1 > Run spack_foss-2023a_serial_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.333925457000000e+01 -1.333925462000000e+01 6.670000000000000e-08 4.999999880794803e-08 PASS
Ion-ion energy 1.315759358000000e+01 1.315759358000000e+01 6.579999999999999e-08 1.776356839400250e-15 PASS
Eigenvalues sum -4.815925720000000e+00 -4.815925660000000e+00 2.410000000000000e-07 -6.000000052353016e-08 PASS
Hartree energy 2.266251499000000e+01 2.266251516000000e+01 1.930000000000000e-07 -1.699999998550084e-07 PASS
Int[n*v_xc] -4.369456420000000e+00 -4.369456449999999e+00 2.180000000000000e-07 2.999999981767587e-08 PASS
Exchange energy -7.529513600000000e-01 -7.529513600000000e-01 3.760000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -3.387863750000000e+00 -3.387863770000000e+00 1.690000000000000e-07 1.999999987845058e-08 PASS
Kinetic energy 9.516823710000001e+00 9.516823850000000e+00 4.760000000000000e-07 -1.399999991491541e-07 PASS
External energy -5.378242050000000e+01 -5.378242078000000e+01 3.030000000000000e-07 2.799999947455944e-07 PASS
Eigenvalue 1 -7.571610000000000e-01 -7.571610000000000e-01 3.790000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -5.680269999999999e-01 -5.680269999999999e-01 2.840000000000000e-14 0.000000000000000e+00 PASS
Eigenvalue 3 -4.847150000000000e-01 -4.847150000000000e-01 2.420000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -2.990300000000000e-01 -2.990300000000000e-01 1.500000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 5 -2.990300000000000e-01 -2.990300000000000e-01 1.500000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 6 2.811100000000000e-02 2.811100000000000e-02 1.410000000000000e-05 -3.469446951953614e-18 PASS
Eigenvalue 7 2.811100000000000e-02 2.811100000000000e-02 1.410000000000000e-05 -3.469446951953614e-18 PASS
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