A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
☆25Jan 4, 2026Updated last month
Alternatives and similar repositories for pySpawn17
Users that are interested in pySpawn17 are comparing it to the libraries listed below
Sorting:
- Multipurpose ab initio MD program.☆12Jan 1, 2026Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆37Feb 10, 2026Updated 2 weeks ago
- ☆24Feb 13, 2026Updated 2 weeks ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆20Jun 1, 2021Updated 4 years ago
- Wave-function analysis tool library☆27Oct 7, 2024Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆77May 23, 2025Updated 9 months ago
- ☆34Jan 31, 2024Updated 2 years ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆12Oct 7, 2019Updated 6 years ago
- Computational tools for light-matter interaction including a whole zoo of nonlinear spectroscopic signals; nonadiabatic molecular dynamic…☆21Feb 12, 2026Updated 2 weeks ago
- Python implementation of Tully's Fewest Switches Surface Hopping☆19Updated this week
- General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels,…☆10Sep 10, 2023Updated 2 years ago
- Python re-implementation of szabo.f☆10Jul 30, 2015Updated 10 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 2 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47May 31, 2024Updated last year
- Brilliantly Advanced General Electronic-structure Library☆119Mar 31, 2025Updated 11 months ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Mar 5, 2023Updated 2 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Feb 6, 2025Updated last year
- The Input Generator for Forgetful Chemists 🤓☆13Aug 3, 2025Updated 6 months ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Jun 5, 2024Updated last year
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- Geometry optimization code that includes the TRIC coordinate system☆204Feb 1, 2026Updated last month
- A Julia package for fitting the equation of state of solids, and more☆15Sep 18, 2025Updated 5 months ago
- Notas propias para el cursos de introducción a la computación cuántica.☆12Dec 23, 2022Updated 3 years ago
- ☆54Feb 21, 2026Updated last week
- ☆12Feb 28, 2020Updated 6 years ago
- Automatic MR based on PySCF☆16Jan 25, 2026Updated last month
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 7 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- ☆12Jan 29, 2018Updated 8 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆44Updated this week
- code for single-ended and double-ended molecular GSM☆66Feb 21, 2026Updated last week
- GPU-accelerated coupled cluster with density fitting☆18Jun 26, 2018Updated 7 years ago
- ab-initio nonadiabatic molecular dynamics program☆118May 21, 2024Updated last year
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Sep 26, 2024Updated last year