erikkjellgren / SlowQuant
☆39Updated this week
Related projects ⓘ
Alternatives and complementary repositories for SlowQuant
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆79Updated 5 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 4 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆40Updated last month
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 2 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆69Updated last week
- adcc: Seamlessly connect your program to ADC☆32Updated this week
- Repository for all summer program related programs☆42Updated last year
- The main repository of Open Quantum Platform (OpenQP)☆22Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆72Updated last month
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆66Updated 3 months ago
- ☆51Updated this week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆69Updated 3 weeks ago
- TREX I/O library☆48Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆94Updated last month
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆43Updated 5 months ago
- Basis set optimization library for quantum chemistry☆32Updated 11 months ago
- code for single-ended and double-ended molecular GSM☆53Updated last year
- optking: A molecular geometry optimization program☆21Updated 2 months ago
- Coupled-cluster package written in Python.☆27Updated last week
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 5 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆20Updated this week
- Tight Binding Machine Learning Toolkit☆35Updated this week
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆25Updated last month
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated 6 months ago