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pyq-mod

It contains files of PyQuante package modified by me with a couple of extensions:

  • molecular multipole 1-electron integrals
  • overlap and kinetic 1-electron integral derivatives wrt nuclear coordinates
  • more basis sets added, including 6-311++G** Cartesian (6D) basis set for H, N, C, O, F, S and Na elements
  • modification of orbital shell structure for d and f shells
  • extension of PyQuante.Molecule and PyQuante.BasisSet classes
  • hybrid double-molecular 2-electron J and K integrals

Adding/substituting the source code and running standard PyQuante installing routines is sufficient to install this modified version of PyQuante.

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PyQuante - modified files by Globulion

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