theochem / PyCI
A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
☆18Updated last month
Alternatives and similar repositories for PyCI:
Users that are interested in PyCI are comparing it to the libraries listed below
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆43Updated 3 months ago
- Notes on Electronic Structure Theory (CHEM532)☆24Updated 11 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 6 months ago
- Learning Machine Learning☆15Updated last year
- Coupled-cluster package written in Python.☆35Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆32Updated this week
- An example to implement PBC SCF☆13Updated 6 years ago
- Hartree-Fock Python☆17Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- MOHA: MOlecular HAmiltonian☆14Updated last year
- ☆10Updated 2 weeks ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆32Updated last month
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Tracking citations of atomistic simulation engines☆19Updated 3 weeks ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆20Updated 2 years ago
- adcc: Seamlessly connect your program to ADC☆32Updated this week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 7 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆26Updated last year
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- A simple cube file viewer based on pythreejs☆23Updated last year
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆26Updated last month
- A Computational Chemistry DataBase☆35Updated 3 years ago
- Tight Binding Machine Learning Toolkit☆35Updated this week
- optking: A molecular geometry optimization program☆22Updated last week
- Interactive tutorials for the PIMD Massive Open Online Course☆21Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 4 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week