zorkzou / G2C4Links
An interface program between Gaussian and CFour.
☆13Updated 2 years ago
Alternatives and similar repositories for G2C4
Users that are interested in G2C4 are comparing it to the libraries listed below
Sorting:
- RPMD and rate constant calculations on black-box potential energy surfaces☆14Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 7 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆19Updated 4 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆20Updated last week
- ☆15Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 7 months ago
- ☆31Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 7 months ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 6 months ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Updated 3 years ago
- A build recipe for Multiwfn on MacOS☆35Updated last week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆56Updated 2 months ago
- An ASE interface to Amesp☆12Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 7 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- 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
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated this week
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆16Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- ☆45Updated 5 years ago
- A Computational Chemistry DataBase☆42Updated 4 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- calculate chemical bond strength in solids, surfaces and molecules☆23Updated 2 weeks ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Tutorials for DeepModeling projects.☆15Updated 5 months ago