ilyak / libefpLinks
Parallel implementation of the Effective Fragment Potential Method
☆26Updated 4 months ago
Alternatives and similar repositories for libefp
Users that are interested in libefp are comparing it to the libraries listed below
Sorting:
- A Python script for rendering cube files generated by Psi4☆19Updated 10 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆45Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆65Updated this week
- Many-body dispersion library☆59Updated 3 months ago
- Fast continuum solvation based on domain decomposition☆26Updated 3 months ago
- 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
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆36Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- Molecular structure optimizer☆130Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated this week
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 4 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 3 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- ☆61Updated 6 months ago
- Let's benchmark quantum chemistry packages!☆22Updated 5 years ago
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- Tight Binding Machine Learning Toolkit☆45Updated 2 months ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Updated 4 years ago
- Computational Chemistry Input Generator☆50Updated 4 months ago
- systematic molecular fragmentation by annihilation☆11Updated 6 years ago
- A Python module for scripting with Q-Chem☆14Updated 3 years ago