Applications of PySCF Software

Applications of PySCF Software

The Python-based Chemical Simulation Framework (PySCF) is an open-source collection of electronic structure modules powered by Python. PySCF is a general electronic structure platform designed from the ground up with an emphasis on code simplicity to facilitate the development of new methods and enable flexible computational workflows. This package provides a simple, lightweight, and efficient platform for quantum chemical calculations and method development. It offers various functions to perform Hartree-Fock, MP2, density functional theory, MCSCF, coupled cluster theory at the non-relativistic level, and 4-component relativistic Hartree-Fock theory. PySCF software can simulate the properties of molecules, crystals, and custom Hamiltonians using mean-field and post-mean-field methods. To ensure easy extensibility, almost all functionality in PySCF is implemented in Python, while computationally critical parts are implemented and optimized in C. In addition to its core library, PySCF supports a rich ecosystem of extension modules. The aims of CD ComputaBio are to provide a simple, lightweight, and efficient quantum chemical code development and computation platform based on PySCF software.

Our Services

PySCF can be used for molecular and solid-state simulations. We also see a growing ecosystem of projects using PySCF in quantum chemistry, materials science, machine learning, and quantum information science.

  • QM/MM Computing
    High-precision QM/MM calculation is a multi-scale calculation method for studying ligand binding. The main difference in the QM/MM model is the treatment of the interaction between the QM and MM regions. CD ComputaBio's QM/MM simulation service can reduce the cost of late-stage experiments.
  • Density Functional Theory Calculation
    CD ComputaBio evaluates the electronic structure (or nuclear structure, mainly the ground state) of many-body systems based on density functional theory (DFT), in particular atoms, molecules and condensed phases.
  • Calculation of Chemical Shift
    CD ComputaBio used quantum chemistry methods to predict the chemical shift of the compound.
  • Molecular Electrostatic Potential (MEP) Calculation
    CD ComputaBio uses various density functional theory (DFT) methods and ab initio methods to study the electrostatic potential of a representative range of molecules.
  • Molecular Ionization Potential Calculation
    CD ComputaBio provides you with ionization potential calculation services including vertical ionization potential (VIP) calculation and adiabatic ionization potential (AIP) calculation.

The Features of PySCF Software

  • PySCF is a free, open-source quantum chemistry and solid-state physics package designed to perform electronic structure calculations in molecular and periodic systems.
  • PySCF's function package Hartree-Fock, and DFT calculation support up to 5000 basis functions.
  • Property calculations of PySCF include 4-component relativistic, non-relativistic approximation NMR shielding, spin-spin coupling, hyperfine coupling, g-tensor, and molecular electrostatic potential calculations.
  • PySCF supports periodic boundary conditions.
  • PySCF provides fcidump, molden, cubegen, Molpro XML reader tools

Our Capabilities

Our scientists can provide simulation services for finite-size systems, extended system simulation services with periodic boundary conditions, low-dimensional periodic system simulation services, and custom Hamiltonian simulation services based on PySCF, using mean‐field and post‐mean‐field methods with standard Gaussian basis functions.

* For Research Use Only.