Alternatives and similar repositories for sharc

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

• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆47Updated last year
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆59Updated 6 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆36Updated 2 months ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆74Updated 2 weeks 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…
  ☆50Updated 3 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 3 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆130Updated 3 years ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆57Updated last week
• lanl / NEXMD
  ☆33Updated 2 years ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆24Updated last month
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆101Updated 3 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆129Updated 2 weeks ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆41Updated 3 weeks ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆45Updated 2 months ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆33Updated 2 years ago
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆114Updated this week
• Quantum-Dynamics-Hub / libra-code
  ☆53Updated this week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆65Updated this week
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated last year
• erikkjellgren / SlowQuant
  ☆48Updated this week
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆127Updated 2 weeks ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆77Updated 5 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆28Updated 2 years ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆58Updated this week
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆44Updated 3 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆73Updated last year
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆117Updated last month
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆114Updated 2 weeks ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆25Updated this week
• libAtoms / GAP
  ☆44Updated last month