quantum-chemical utility for computing natural orbitals

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License: BSD License (BSD-3-Clause)

Author: Mariusz Radon

Tags quantum chemistry, natural orbitals, nocv

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Natorbs computes natural or natural-spin orbitals and natural orbitals for chemical valence (NOCV) based on the canonical HF/DFT orbitals interfaced either through cclib or Molden format.

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License: BSD License (BSD-3-Clause)

Author: Mariusz Radon

Tags quantum chemistry, natural orbitals, nocv

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1.0.2

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1.0.1

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