Input 02-h2o_pol_lr.01_h2o_gs.inp

Commits > Commit f4bc596bdcf3afff33b833944576bfd5457df1bc > Run foss-mpi-omp-full: [foss2023a-mpi]

Matches

Name	Value	Reference	Precision	Difference	Status
SCF convergence	1.000000000000000e+00	1.000000000000000e+00	1.000000000000000e-04	0.000000000000000e+00	PASS
Total energy	-1.606631740000000e+01	-1.606631740000000e+01	8.030000000000000e-07	0.000000000000000e+00	PASS
Eigenvalues	-1.166422000000000e+00	-1.166422000000000e+00	5.830000000000000e-06	0.000000000000000e+00	PASS
Dipole	3.638710000000000e-01	3.638710000000000e-01	1.820000000000000e-05	0.000000000000000e+00	PASS

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