ChiCheng45 / GaussiumLinks
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
☆68Updated 4 years ago
Alternatives and similar repositories for Gaussium
Users that are interested in Gaussium are comparing it to the libraries listed below
Sorting:
- ☆44Updated this week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- Molecular structure optimizer☆124Updated 2 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated last month
- 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 5 months ago
- Course material for an undergraduate quantum chemistry lab class☆49Updated 11 months ago
- A Schema for Quantum Chemistry☆99Updated 2 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 2 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- Repository for all summer program related programs☆46Updated this week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 6 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 6 months ago
- Geometry optimization code that includes the TRIC coordinate system☆182Updated 2 weeks ago
- A package for atom-typing as well as applying and disseminating forcefields☆133Updated this week
- IQmol is an open source molecular editor and visualization package☆106Updated 2 years ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆116Updated 3 weeks ago
- Basis set optimization library for quantum chemistry☆35Updated last month
- Python tool to manipulate Gaussian cube files☆44Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆76Updated last week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this 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 3 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆73Updated 2 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 3 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆83Updated last month
- ☆35Updated 2 weeks ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated this week
- 🎉 Simple restricted Hartree-Fock code in Python☆36Updated 6 years ago