Input 30-local_multipoles.01-gs.inp

Commits > Commit e0b7240ece6c1278a2610f2d337090ca4d2c526d > Run spack_foss-2023a_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	-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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