caspt2 gradients
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