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caspt2 gradients

stefabat requested to merge caspt2-gradients into master

Provide analytic first-order derivatives (nuclear gradients and derivative coupling vector) for all state-specific and quasi-degenerate variants of both the CASPT2 and RASPT2 methods.

TODO:

  • Documentation updated or not needed.
  • Test created or not needed.
  • Attribution in source files and CONTRIBUTORS.md updated if necessary.
  • Clean up CASPT2 output.
  • Fix MCLR output for CASPT2 (root flip MS-CASPT2).
  • Double check that no getmems are used in MCLR.
  • Enable gradients with RMUL keyword.
  • Clean up VERBOSE prints in tests.
  • Regenerate RMS gradients tests after bug fix.
  • Remove double printout of energy in gradients calculations.
Edited by YoshioNishimoto

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