Alternatives and similar repositories for PyQchem:

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

• erikkjellgren / SlowQuant
  ☆43Updated this week
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆33Updated last month
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆45Updated 5 months ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated last month
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 5 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 9 months ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆29Updated 2 years ago
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆38Updated last month
• lanl / NEXMD
  ☆29Updated last year
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆46Updated 9 months ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated 2 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆34Updated this week
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆19Updated last week
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆33Updated 4 months ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆44Updated last year
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated last week
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆27Updated this week
• humeniuka / DFTBaby
  software package for tight-binding DFT calculations on ground and excited states of molecules
  ☆9Updated 5 years ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated last month
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆22Updated 2 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 7 months ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• 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…
  ☆38Updated last month
• Quantum-Dynamics-Hub / libra-code
  ☆51Updated last week
• skmin-lab / unixmd
  ☆20Updated 2 weeks ago
• piecuch-group / cct3
  CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…
  ☆13Updated 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
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆18Updated last week