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molecules.jl's Introduction

Molecules.jl

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Package for representation and manipulation of Atoms in Cartesian space and computation of properties that are dependant on nuclei position only.

TODO list

  • Atom basic struct
  • XYZ file parsing
  • XYZ โ‡” ZMAT conversion
  • XYZ translation
  • XYZ rotation
  • Nuclear repulsion
  • Nuclear dipole
  • Center of Mass
  • Principal inertial moments and axis
  • Rotational constants
  • Rotational energy
  • Point group symmetry

molecules.jl's People

Contributors

gustavojra avatar sgoodlett avatar

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