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LearnquantumRepo of resources to help learn about quantum computing.
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Openfermion Psi4OpenFermion plugin to interface with the electronic structure package Psi4.
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OpenfermionThe electronic structure package for quantum computers.
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GaussiumA Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
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QcportalA client interface to the QCArchive Project (read-only image of QCFractal)
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XopteXternal OPTimizer
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PennylanePennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
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qrefineQuantum Refinement Module
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OpenFermion-PySCFOpenFermion plugin to interface with the electronic structure package PySCF.
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simple-dftd3reimplementation of the DFT-D3 program
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QCFractalA distributed compute and database platform for quantum chemistry.
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EzResonAn efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
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adccadcc: Seamlessly connect your program to ADC
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sGDMLsGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
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dftcxxC++ based DFT program for educational purposes
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QUBEKitQuantum Mechanical Bespoke Force Field Derivation Toolkit
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xtpGW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
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QCElementalPeriodic table, physical constants, and molecule parsing for quantum chemistry.
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QuantumMPSVariational Quantum Eigensolver with Fewer Qubits
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