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@ajz34 ajz34 released this 24 May 11:48
v0.1
4dcfc55

Ability:

  • Restricted and unrestricted available
  • Single point energy, gradient, polarizability
  • Currently only RI-JK density-fitting is fully supported
  • Supported functionals:
    • MP2
    • XYG3
    • XYGJ-OS (not in LT-SOS form)
    • xDH-PBE0 (not in LT-SOS form)
    • B2PLYP
    • mPW2PLYP
    • PBE0-DH
    • PBE-QIDH
    • PBE0-2
    • Other functionals is still possible to be defined manually by xc argument, if functional is XYG3-like or B2PLYP-like, and the gga parts could be evaluated by libxc (energy, gradient) and xcfun (polarizability)
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