Alternatives and similar repositories for unixmd

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

• Quantum-Dynamics-Hub / libra-code
  ☆53Updated last week
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆32Updated 3 years ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated last month
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆46Updated last year
• sunqm / py-qc-book
  ☆40Updated last year
• 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 6 months ago
• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆19Updated 4 years ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆43Updated 3 weeks ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆40Updated 6 years ago
• evangelistalab / forte
  ☆60Updated 5 months ago
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆46Updated 3 weeks ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆84Updated last year
• MatthewRHermes / mrh
  MRH's research code
  ☆25Updated this week
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆56Updated 2 months ago
• erikkjellgren / SlowQuant
  ☆48Updated this week
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆31Updated 2 years ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆35Updated last month
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆23Updated 9 years ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆47Updated 3 months ago
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆33Updated 8 months ago
• west-code-development / West
  WEST code
  ☆27Updated 4 months ago
• aromanro / HartreeFock
  A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…
  ☆66Updated 2 weeks ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated 10 months ago
• dceresoli / ce-tddft
  Real-time TDDFT for Quantum-Espresso
  ☆24Updated 2 years ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆115Updated this week
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆73Updated 4 months ago
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆25Updated last year
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆38Updated 2 months ago
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆113Updated 2 weeks ago
• hungpham2017 / pyWannier90
  A Wannier90 python interface for VASP and PySCF
  ☆40Updated last month