Alternatives and similar repositories for pyvibdmc

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

• szquchen / MSA-2.0
  Fitting potential energy surface using monomial symmetrization approach
  ☆15Updated 3 months ago
• John-zzh / pyscf_TDDFT_ris
  efficient TDDFT-ris based on MOKIT and PySCF
  ☆20Updated 9 months ago
• zhangylch / EANN
  ☆19Updated 3 years ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆35Updated last week
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆67Updated 3 months ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆45Updated last year
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆22Updated last month
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆23Updated 9 years ago
• sunqm / py-qc-book
  ☆38Updated last year
• igor-1982 / xDH4Gau
  A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)
  ☆15Updated 3 years ago
• sunqm / pbchf
  An example to implement PBC SCF
  ☆14Updated 7 years ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆32Updated 3 years ago
• dralgroup / MLinQCbook22
  ☆28Updated 3 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆38Updated last month
• fevangelista / CHEM532-ElectronicStructure-Notes
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Updated 9 months ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆35Updated last week
• EACcodes / PROFESS
  PRinceton Orbital-Free Electronic Structure Software
  ☆30Updated 5 years ago
• lanl / NEXMD
  ☆33Updated last year
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆83Updated last year
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆56Updated last month
• MatthewRHermes / mrh
  MRH's research code
  ☆25Updated this week
• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆19Updated 4 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 3 months ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆42Updated last week
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 2 weeks ago
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆46Updated 3 weeks ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆43Updated last month
• jaimergp / easymecp
  Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
  ☆20Updated 4 years ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆91Updated this week
• 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 5 months ago