Input 02-xc_2d.02-hf.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2023a_serial_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock energy 3.718757300000000e-01 3.718757300000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock exchange energy -6.700426400000000e-01 -6.700426400000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock eigenvalues sum 1.314019450000000e+00 1.314019340000000e+00 1.000000000000000e-04 1.099999999976120e-07 PASS
Hartree-Fock kinetic energy 3.168835100000000e-01 3.168838500000000e-01 1.000000000000000e-04 -3.400000000430836e-07 PASS
Hartree-Fock external energy 4.529337700000000e-01 4.529334900000000e-01 1.000000000000000e-04 2.800000000191538e-07 PASS
Hartree-Fock eigenvalue 1 up 5.375140000000000e-01 5.375150000000000e-01 1.000000000000000e-04 -9.999999999177334e-07 PASS
Hartree-Fock eigenvalue 2 up 7.765050000000000e-01 7.765050000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock eigenvalue 1 dn 1.169397000000000e+00 1.169397000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock eigenvalue 2 dn 1.224726000000000e+00 1.224726000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs