compas
Benchmark calculations and rwfnestimate
I have been running Benchmark cases that test the capability and limitations of our code -- examples are ground states of He, Li, and Be as well as Be 2s2p 1P, 3P and its fine-structure splitting. I remember in the 1990's He 1s2 would fail at n=5. Did someone else do better? I went as far as n=9. Critical in all cases was getting contracted screened hydrogenic estimates for initial estimates of high-n correlation orbitals. So I have modified rwfnestimate to have option 4) that allows the user to increase the effective Z so that the initial estimate is a contracted hydrogenic orbital. In the layer approach where only the last layer needs to be hydrogenic,, the same Z_eff is used for all orbitals. I will submit a tar-file to Jon Grumer.
Great! I've finally allocated some time and will create a pull request asap.
