Alternatives and similar repositories for libefp

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

• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆34Updated 2 years ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated 3 months ago
• 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.
  ☆53Updated last year
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 11 months ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆34Updated 2 months ago
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated last year
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆58Updated last month
• erikkjellgren / SlowQuant
  ☆44Updated this week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 8 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆26Updated 3 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆48Updated last year
• psi4 / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆30Updated 3 weeks ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆33Updated last month
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆34Updated 3 months ago
• Masterluke87 / psixas
  A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)
  ☆11Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 2 weeks ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆51Updated 9 months ago
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆20Updated this week
• nomad-coe / electronic-parsers
  ☆20Updated 3 weeks ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆81Updated last year
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆67Updated 2 months ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆37Updated last month
• 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…
  ☆73Updated last month
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 4 months ago
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 2 years ago
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆23Updated 2 weeks ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 5 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated 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…
  ☆43Updated 4 months ago