Input 20-pcm-local-field-absorption.01-gs.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
eigenvalue [1] -6.341133000000000e+00 -6.339657000000000e+00 1.690000000000000e-03 -1.476000000000255e-03 PASS
electrons-solvent int. energy 3.089000000000000e-05 3.104000000000000e-05 1.650000000000000e-07 -1.500000000000036e-07 PASS
nuclei-solvent int. energy -3.094000000000000e-05 -3.110000000000000e-05 1.560000000000000e-06 1.600000000000052e-07 PASS
molecule-solvent int. energy -5.000000000000000e-08 -5.000000000000000e-08 5.000000000000000e-10 0.000000000000000e+00 PASS
electronic pol. charge -9.871172499999999e-01 -9.871171399999999e-01 4.940000000000000e-07 -1.099999999976120e-07 PASS
nuclear pol. charge 9.871387600000000e-01 9.871387600000000e-01 4.940000000000000e-07 0.000000000000000e+00 PASS
Compare to other inputs