Input 30-local_multipoles.01-gs.inp

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_foss-2022a_mpi_min

Matches

Name	Value	Reference	Precision	Difference	Status
SCF convergence	1.000000000000000e+00	1.000000000000000e+00	1.000000000000000e-04	0.000000000000000e+00	PASS
Total energy	-2.190377578600000e+02	-2.190377578600000e+02	1.100000000000000e-07	0.000000000000000e+00	PASS
Partial charge 1	4.274000000000000e+00	4.274000000000000e+00	2.140000000000000e-02	0.000000000000000e+00	PASS
Partial charge 2	9.320000000000001e-01	9.320000000000001e-01	4.660000000000000e-02	0.000000000000000e+00	PASS

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