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openLOWDIN v1.0.0

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@efposadac efposadac released this 07 Jul 16:11
· 43 commits to master since this release
0fb18f0

This is the first version of openLOWDIN quantum Chemistry software. This version features the following capabilities for the Any-Particle Molecular Orbital (APMO) approach:

  • HF and UHF
  • MP2
  • Propagator theory 2nd and 3rd orders (several implementations)
  • DFT Positron-electron:LDA, nuclear-electron:LDA
  • CI (S, D, T, FCI)
  • Non-orthogonal CI
  • COSMO

Electronic only:

  • DFT (LDA, GGA, Hybrid GGA)

Tools:

  • Orbitals and densities analysis
  • Interface to MOLDEN
  • Formats fchk, and Gaussian cube