jjgoings / pyqchem
Python quantum chemistry (experimental and test routines)
☆12Updated 3 years ago
Alternatives and similar repositories for pyqchem
Users that are interested in pyqchem are comparing it to the libraries listed below
Sorting:
- ☆10Updated 2 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆16Updated this week
- ☆52Updated this week
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Hartree-Fock Python☆18Updated 2 years ago
- Python implementation of Tully's Fewest Switches Surface Hopping☆18Updated 7 months ago
- ☆31Updated 4 years ago
- An example to implement PBC SCF☆14Updated 6 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated this week
- Tutorials showcasing various capabilities of Libra☆23Updated this week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 3 months ago
- An open source program for the description of metastable electronic states in molecules.☆21Updated 3 weeks ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 5 months ago
- ☆21Updated 2 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated last week
- The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).☆30Updated this week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions