Alternatives and similar repositories for PyQchem:

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

• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 6 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated 7 months ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆32Updated 2 months ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated last month
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆40Updated 8 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 4 months ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆29Updated 2 years ago
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆27Updated 2 weeks ago
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆36Updated 3 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…
  ☆37Updated last week
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 5 years ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated last week
• CCQC / summer-program
  Repository for all summer program related programs
  ☆44Updated last year
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆35Updated 5 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 3 weeks ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆33Updated this week
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆43Updated 4 months ago
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆18Updated last week
• lanl / NEXMD
  ☆28Updated last year
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆33Updated this week
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆37Updated last month
• erikkjellgren / SlowQuant
  ☆42Updated this week
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 2 weeks ago
• Quantum-Dynamics-Hub / libra-code
  ☆51Updated this week
• hjkgrp / MultirefPredict
  Automated workflow to predict multireference character of molecules in quantum chemistry calculation
  ☆20Updated 2 years ago
• 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
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆33Updated 3 months ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated 2 weeks ago