Input 33-cg.02-additional_terms.inp

Commits > Commit ee11de90c734467b7aebfc32d0117fe9ec1eea84 > Run spack_foss-2023a_valgrind

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.780000000000000e-02 0.000000000000000e+00 PASS
Eigenvalue 1 -1.483890400000000e+01 -1.483889900000000e+01 1.100000000000000e-05 -4.999999999810711e-06 PASS
Eigenvalue 2 -7.178297000000000e+00 -7.178293999999999e+00 3.590000000000000e-05 -3.000000000419334e-06 PASS
Eigenvalue 3 -7.178297000000000e+00 -7.178293999999999e+00 3.590000000000000e-05 -3.000000000419334e-06 PASS
Eigenvalue 4 -7.152717000000000e+00 -7.152715000000000e+00 3.580000000000000e-05 -2.000000000279556e-06 PASS
Partial charge 1 4.159000000000000e+00 4.179000000000000e+00 2.090000000000000e-02 -2.000000000000046e-02 PASS
Partial charge 2 9.600000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 5.000000000000004e-03 PASS
Partial charge 3 9.600000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 5.000000000000004e-03 PASS
Partial charge 4 9.600000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 5.000000000000004e-03 PASS
Compare to other inputs