grimme-lab / dftd4Links
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
☆21Updated last week
Alternatives and similar repositories for dftd4
Users that are interested in dftd4 are comparing it to the libraries listed below
Sorting:
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆64Updated 3 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆97Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated last month
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 5 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 5 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆44Updated 3 weeks ago
- Yet Another extended Hueckel Molecular Orbital Package☆28Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆55Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- Molecular structure optimizer☆128Updated 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 7 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆124Updated 3 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆125Updated 3 weeks ago
- ☆36Updated last month
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- A Computational Chemistry DataBase☆45Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last week
- A wrapper to run xtb inside Gaussian.☆24Updated 5 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆44Updated 8 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated last week