Alternatives and similar repositories for vibAnalysis:

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

• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated last year
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 3 months ago
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆13Updated last month
• nomad-coe / electronic-parsers
  ☆19Updated last week
• arohl / gdis
  A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
  ☆43Updated 11 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 5 months ago
• abelcarreras / posym
  Point symmetry analysis tool for theoretical chemistry objects
  ☆20Updated 5 months ago
• usnistgov / feasst
  The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…
  ☆34Updated last week
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 5 years ago
• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆26Updated 2 months ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆59Updated last month
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated 6 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
• environ-developers / Environ
  A fortran package and library for continuum embedding calculations in materials and molecules
  ☆18Updated 6 months ago
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆27Updated 4 years ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆36Updated 5 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆31Updated last year
• peterspackman / occ
  Open Computational Chemistry in C++
  ☆14Updated this week
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated 2 weeks ago
• obackhouse / gmtkn
  GMTKN test sets in python
  ☆10Updated 3 years ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆29Updated 2 years ago
• semodi / libnxc
  A library for using machine-learned exchange-correlation functionals for density-functional theory
  ☆18Updated 3 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆43Updated 3 months ago
• lanl / NEXMD
  ☆27Updated last year
• 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…
  ☆35Updated 3 weeks ago
• grimme-lab / gcp
  Geometrical Counter-Poise Correction
  ☆11Updated 2 months 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…
  ☆69Updated last month