molcas
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---------------------------------------------------------------------------------------------------- BLOCK-MOLCAS interface written by N. Nakatani, Sep. 2014 ---------------------------------------------------------------------------------------------------- This contains only Block-side interface. Molcas should also be changed with another part of this interface. Finished contents: - SS-CASSCF / SA-CASSCF - Enables localized MOs for RASSCF routine - cu4-SS-CASPT2 ToDo contents: - CASPT2 intermediates from DMRG sweep - MS-CASPT2 with transition RDMs - Analytical gradient - Reaction field - Spin-orbit coupling