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update README.md
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takafumi-shiraogawa committed Nov 22, 2022
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A simple code of electronic structure theories for developing new methodologies and educational purposes.

## Feature
This code can be applied to generic molecules and basis sets thanks to the Psi4's atomic orbital (AO) integral modules. In the current version, only restricted and unrestricted Hartree-Fock theories for the
spin singlet state can be performed. Ground-state total energy, electronic energy, nuclei-repulsion energy, molecular orbital (MO) energies and coefficients, analytical AO and MO integrals for Hartree-Fock theory, and one-particle reduced density matrix (in AO basis) can be directly available from the code.
This code can be applied to generic molecules and basis sets thanks to the Psi4's atomic orbital (AO) integral modules. In the current version, restricted and unrestricted Hartree-Fock theory calculations for arbitrary spin states and molecular charges can be performed. Ground-state total energy, electronic energy, nuclei-repulsion energy, molecular orbital (MO) energies and coefficients, analytical AO and MO integrals for Hartree-Fock theory, one-particle reduced density matrix (in AO basis), Mulliken atomic charges are available.

## Requirements
Psi4: for AO integral, numerical quadrature, and processing exchange-correlation potential
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