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
  ☆31Updated last month
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 5 months ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆38Updated 4 months 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
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated last month
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆34Updated 10 months ago
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 5 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆37Updated last month
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated last year
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆21Updated last month
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated 2 years ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆54Updated 2 months ago
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆42Updated 4 years ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆83Updated last year
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆34Updated 2 months ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆34Updated last week
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆38Updated 6 years ago
• sokolov-group / prism
  Python implementation of electronic structure theories for simulating spectroscopic properties
  ☆18Updated this week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 3 months ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆26Updated last week
• Masterluke87 / psixas
  A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)
  ☆11Updated last year
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆35Updated 2 years ago
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆46Updated last month
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 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…
  ☆43Updated 7 months ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆52Updated 2 months ago
• edeprince3 / v2rdm_casscf
  A variational 2-RDM-driven CASSCF plugin to Psi4
  ☆11Updated 4 years ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆42Updated last year
• CCQC / summer-program
  Repository for all summer program related programs
  ☆46Updated last month
• erikkjellgren / SlowQuant
  ☆45Updated this week