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fix README.md
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takafumi-shiraogawa committed Nov 23, 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, 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), and Mulliken atomic charges are available. For the post-Hartree-Fock methods, configurational interaction singles (CIS) theory for excited-state calculations and second-order Møller-Plesset perturbation theory (MP2) are also implemented. They can be only applied to spin singlet states.
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), and Mulliken atomic charges are available. For the post-Hartree-Fock methods, configuration interaction singles (CIS) theory for excited-state calculations and second-order Møller-Plesset perturbation theory (MP2) are also implemented. They can be only applied to spin singlet states.

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