Input 31-acetylene_b3lyp.01-gs.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > 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 -1.333925609000000e+01 -1.333925462000000e+01 6.670000000000000e-08 -1.470000000836080e-06 FAIL
Ion-ion energy 1.315759358000000e+01 1.315759358000000e+01 6.579999999999999e-08 1.776356839400250e-15 PASS
Eigenvalues sum -4.815927110000000e+00 -4.815925660000000e+00 2.410000000000000e-07 -1.450000000069451e-06 FAIL
Hartree energy 2.266251668000000e+01 2.266251516000000e+01 1.930000000000000e-07 1.520000001420385e-06 FAIL
Int[n*v_xc] -4.369456770000000e+00 -4.369456449999999e+00 2.180000000000000e-07 -3.200000007197445e-07 FAIL
Exchange energy -7.529514200000000e-01 -7.529513600000000e-01 3.760000000000000e-07 -6.000000007944095e-08 PASS
Correlation energy -3.387864020000000e+00 -3.387863770000000e+00 1.690000000000000e-07 -2.499999998128999e-07 FAIL
Kinetic energy 9.516825440000000e+00 9.516823850000000e+00 4.760000000000000e-07 1.590000000106784e-06 FAIL
External energy -5.378242358000000e+01 -5.378242078000000e+01 3.030000000000000e-07 -2.800000004299363e-06 FAIL
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 -4.847160000000000e-01 -4.847150000000000e-01 2.420000000000000e-05 -9.999999999732445e-07 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
Compare to other inputs