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MRChem-v1.1.0: Minor release
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@stigrj stigrj released this 26 Sep 13:08
· 16 commits to release/1.1 since this release
v1.1.0
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Learn about vigilant mode.

Added

  • Solvent effects through cavity-free PCM
  • Geometric derivative
  • Geometry optimization through QCEngine (beware of numerical instabilities)
  • cube initial guess: read generic CUBE files as starting orbitals
  • sad_gto initial guess: using 3-21G AO basis instead of Hydrogen functions
  • SAD input files for 5th row elements (Rb-Xe)
  • Tunable physical constants through user input

Changed

  • Updated MRCPP to v1.4.1
  • Improved Exchange efficiency and scaling
  • Improved MPI parallelization
Assets 2
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