Increase output parsing

[herbertludowieg]

Here I want to increase the properties that we can parse with exatomic.

It is a WIP and will push updates when I complete parsers for a quantum chemistry code.

Added/Modified:

• Gaussian:
  • Parsing logic for the Hessian printed by Gaussian
  • Added new data columns to the frequency data frame with data from the old frequency_ext data frame
• Molcas:
  • Parsing logic for many properties calculated by RASSI, RASSCF, and CASPT2 modules. Including:
  • Spin-Free energies (RASSI, and RASSCF)
  • Spectroscopic properties (RASSI)
    • Spin-Free electric dipole moment
    • Spin-Free electric quadrupole moment
    • Spin-Free angular momentum
    • Spin-Free and Spin-Orbit oscillator strength
  • Single/Multi-state PT2 energies (CASPT2)
  • Frequencies and gradients (ALASKA, MCKINLEY)
  • Geometry optimization steps (SLAPAF)

Removed:

• Gaussian:
  • frequency_ext data frame

[herbertludowieg]

Ready to be merged