Input 02-h2o_pol_lr.01_h2o_gs.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > 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	-1.606669135000000e+01	-1.606669135000000e+01	8.030000000000000e-08	0.000000000000000e+00	PASS
Eigenvalues	-1.167471000000000e+00	-1.167471000000000e+00	5.840000000000000e-06	2.220446049250313e-16	PASS
Dipole	3.661240000000000e-01	3.661240000000000e-01	1.830000000000000e-05	0.000000000000000e+00	PASS

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