From 220c9040f0670f445b30b22ab3c5e3ca3caeadec Mon Sep 17 00:00:00 2001 From: Takafumi Shiraogawa Date: Tue, 22 Nov 2022 15:12:13 +0900 Subject: [PATCH] update README.md --- README.md | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/README.md b/README.md index 01a2330..6573453 100644 --- a/README.md +++ b/README.md @@ -2,8 +2,7 @@ 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