Alternatives and similar repositories for PyQchem:

Users that are interested in PyQchem are comparing it to the libraries listed below

• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆30Updated 2 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 10 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 8 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆42Updated 2 months ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated this week
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 2 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated last month
• erikkjellgren / SlowQuant
  ☆43Updated last week
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆33Updated 2 months ago
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆29Updated last week
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated 3 weeks ago
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 5 years ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆36Updated 6 years ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 2 months ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆45Updated last year
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆38Updated 3 weeks ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• kgururangan / Quantum-Chemistry
  Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…
  ☆16Updated 3 years ago
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆19Updated this week
• humeniuka / DFTBaby
  software package for tight-binding DFT calculations on ground and excited states of molecules
  ☆9Updated 5 years ago
• hema-ted / pycdft
  ☆31Updated 4 years ago
• hungpham2017 / Hartree-Fock
  Simple Hartree-Fock codes in Python, C++, fortran
  ☆14Updated 7 years ago
• CrawfordGroup / lml
  Learning Machine Learning
  ☆14Updated last year
• yangwangmadrid / EzReson
  An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…
  ☆27Updated 2 years ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated 10 months ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated 2 years ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆35Updated 3 weeks ago
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆19Updated last week
• MatthewRHermes / mrh
  MRH's research code
  ☆23Updated this week