Alternatives and similar repositories for IntroQChem

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

• CCQC / summer-program
  Repository for all summer program related programs
  ☆47Updated 5 months ago
• fevangelista / CHEM532-ElectronicStructure-Notes
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Updated 11 months ago
• erikkjellgren / SlowQuant
  ☆48Updated this week
• fevangelista / Course-QuantumChemistryLab
  Course material for an undergraduate quantum chemistry lab class
  ☆53Updated last year
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆36Updated 2 months ago
• CrawfordGroup / lml
  Learning Machine Learning
  ☆14Updated 2 years ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆79Updated last week
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆38Updated this week
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆85Updated last year
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆55Updated 3 years ago
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆23Updated 3 weeks ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆76Updated 8 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 6 months ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆40Updated 6 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 7 months ago
• NASymmetry / MolSym
  I can't believe it's NonAbelian!
  ☆31Updated 3 weeks ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆47Updated last year
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆74Updated last week
• ipudu / SCFpy
  🎉 Simple restricted Hartree-Fock code in Python
  ☆37Updated 7 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆56Updated last week
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆56Updated 3 weeks ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆130Updated 3 years ago
• libmbd / libmbd
  Many-body dispersion library
  ☆59Updated 3 months ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆25Updated 2 years ago
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆110Updated 3 months ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆57Updated this week
• 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…
  ☆50Updated 3 months ago
• jevandezande / zmatrix
  A class for conversion between zmatrices and cartesian coordinates
  ☆34Updated 5 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 3 months ago
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆100Updated 11 months ago