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MRChemSoft / mrcpp

MultiResolution Computation Program Package
GNU Lesser General Public License v3.0
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mrcpp v2 #210

Open ilfreddy opened 1 year ago

ilfreddy commented 1 year ago

We need to consider a mrcpp v2 which will be able to deal with multicomponent orbitals. Possible levels are:

  1. complex functions (explicit magnetic fields, time evolution)
  2. two-component relativistic orbitals (2C ZORA, X2C methods)
  3. four-component relativistic orbitals (Dirac equation)