ChiCheng45 / GaussiumLinks
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
☆69Updated 4 years ago
Alternatives and similar repositories for Gaussium
Users that are interested in Gaussium are comparing it to the libraries listed below
Sorting:
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 2 months ago
- Molecular structure optimizer☆125Updated 2 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…☆73Updated 4 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- 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
- Repository for all summer program related programs☆46Updated last month
- ☆45Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆86Updated this week
- A Schema for Quantum Chemistry☆100Updated 2 years ago
- Python tool to manipulate Gaussian cube files☆46Updated 2 years ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 3 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- ☆35Updated 2 weeks ago
- Course material for an undergraduate quantum chemistry lab class☆50Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago
- ☆31Updated last year
- code for single-ended and double-ended molecular GSM☆63Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 2 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆119Updated 3 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆43Updated 2 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆75Updated 3 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- ☆61Updated 2 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week