Recent developments in adcc

Since the publication of the adcc paper a few months back, there are a few updates to report briefly:

  • adcc can now be interactively tried in the browser at using the infrastructure from the binder project.
  • Binary installation of adcc is now available via conda for Linux and MacOS, see the adcc documentation.
  • Calculation of rotatory strengths at all ADC levels.
  • adcc is now fully integrated into the Psi4 quantum chemistry package. This means that ADC calculations in adcc can now be directly started from within the Psi4 ecosystem, including Psi4's python frontend and input files. This effectively equips Psi4 with all ADC capabilities adcc offers. See some details in the recent Psi4 paper.
  • Tensor evaluations in adcc are now lazy, which means that complex tensor evaluation expressions can be coded up in python without being evaluated. Only once results are needed the complete expression is evaluated in a batch using the underlying linear algebra frameworks.