SCM-NV / nano-qmflows
Package containing several workflows to compute molecular properties for nanomaterials
☆12Updated 8 months ago
Alternatives and similar repositories for nano-qmflows:
Users that are interested in nano-qmflows are comparing it to the libraries listed below
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago
- Tutorials showcasing various capabilities of Libra☆22Updated 3 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- ☆13Updated 2 years ago
- ☆18Updated 6 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 months ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Tracking citations of atomistic simulation engines☆19Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 7 months ago
- Amateurish molecular electronic structure program.(for linux)☆22Updated 8 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 9 months ago
- ☆20Updated last year
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆38Updated last month
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated last month
- A variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 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 …☆13Updated 7 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 3 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆13Updated 3 weeks ago
- Tool for finding atomic environments in crystal structures☆21Updated 8 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆18Updated 2 years ago