basis-set

There are 0 repository under basis-set topic.

• RMeli / Hartree-Fock

  Solution of Hartree-Fock equations within Pople's STO-3G basis set

  hartree-fockquantum-chemistryquantum-mechanicsbasis-setcomputational-physicscomputational-chemistry
  Language:Fortran 32

• frankwswang / Quiqbox.jl

  Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

  quantumquantum-chemistrymoleculeelectronic-structurejuliaautomatic-differentiationcomputational-chemistrymany-body-physicsmolecular-integralsbasis-sethartree-fock
  Language:Julia 31

• lmmentel / chemtools

  Python tools for quantum chemical calculations

  pythonquantum-chemistrymolprogamessusbasis-setoptimizationmolecular-simulationgaussianchemistrycomputational-chemistry
  Language:Python 17

• schneiderfelipe / orcabas

  🐰 Simple basis set parser for the ORCA quantum chemistry package

  orca-quantum-chemistrybasis-setcomputational-chemistry
  Language:Shell 6

• mfherbst / look4bas

  Interactively search for Gaussian basis sets

  basis-setbasis-set-exchangedownloadelectronic-structurequantum-chemistryregular-expressionsearch
  Language:Python 5

• manassharma07 / Basis_Set_Format_Converter

  This is a web application/ onilne tool that allows you to enter a basis set in the form of text input for a variety of Quantum Chemistry softwares, and convert it to another format.

  basis-setconversiongaussian-basis-functiongui-applicationquantum-chemistrystreamlit-webapp
  Language:Python 4

• frankwswang / Orbital-adapted-VQE-demo

  Variational quantum eigensolver (VQE) with top-level basis set optimization for electronic structure.

  basis-setelectronic-structurequantum-chemistryvqe
  Language:Jupyter Notebook 3

• jishnub / VectorSphericalHarmonics.jl

  Vector Spherical Harmonics in Julia following the phase conventions of Varshalovich et al. (1988)

  mathematicslinear-algebraspherical-harmonicsvectorbasis-setpolynomialsharmonics
  Language:Julia 2

• Sanchit611 / Gaussian-Function-Calculator

  This application will help you choose among a variety of basis sets and calculate the total count of their gaussian and contracted functions of any molecule of your choice.

  chemistryquantum-chemistrybasis-setmoleculesjavascript
  1