ilyak / libefpLinks
Parallel implementation of the Effective Fragment Potential Method
☆26Updated last month
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 6 months ago
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Fast continuum solvation based on domain decomposition☆25Updated 3 weeks ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆50Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆41Updated 5 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 weeks ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 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.☆57Updated 3 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- Many-body dispersion library☆56Updated last year
- Basis set optimization library for quantum chemistry☆35Updated 3 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…☆44Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆43Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- Geometrical Counter-Poise Correction☆12Updated 11 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆22Updated 4 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 3 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated last month
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- A Computational Chemistry DataBase☆43Updated 4 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…☆74Updated 5 months ago
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Updated last year
- optking: A molecular geometry optimization program☆25Updated 2 months ago