ferchault
commented
3 years ago H2 to He, with diffiqult, HF/def2-TZVP, Target -2.8560715637316063
-2.0803224878294997e+00 -1.8862949396902806e-15 -7.6217679233301017e-01 -2.2573089231148202e-16 -1.7390916703066150e-02 -1.7130394325270970e-17 5.6811147399321695e-03 -1.5298092653770468e-16 -2.4968670625619802e-03 6.0128869927827261e-14 7.0100392378730616e-04 -2.7998816264605819e-11 -7.1441540038046070e-06 1.4294606837626789e-08 -9.2713410761519760e-05 -7.6378823981038124e-06 -1.2374635036138670e-04 3.7500128685223899e-03 1.1435609678937908e-01 -1.9461762288119644e+00
Test cases: 17 unique benzene targets with HF/modified UGBS up to 10th order.