schuurman-group / graciLinks
General Reference Configuration Interaction package
☆14Updated last week
Alternatives and similar repositories for graci
Users that are interested in graci are comparing it to the libraries listed below
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆32Updated 2 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- adcc: Seamlessly connect your program to ADC☆35Updated last month
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 4 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 4 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated this week
- ☆10Updated 3 months ago
- I can't believe it's NonAbelian!☆20Updated 2 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- ☆44Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated 2 weeks ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆13Updated 3 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated last month
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Coupled-cluster package written in Python.☆39Updated 2 weeks ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- ☆25Updated 2 years ago
- MRH's research code☆25Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated this week
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago
- Repository for all summer program related programs☆45Updated 2 years ago
- Python implementation of Tully's Fewest Switches Surface Hopping☆18Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 3 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated last week