kgururangan / Quantum-Chemistry
Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various things
☆16Updated 3 years ago
Alternatives and similar repositories for Quantum-Chemistry:
Users that are interested in Quantum-Chemistry are comparing it to the libraries listed below
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- ☆10Updated 2 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆16Updated 3 weeks ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 2 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated last week
- Hartree-Fock Python☆17Updated 2 years ago
- Pythonic electronic structure theory.☆17Updated last week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last month
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆19Updated 3 weeks ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 4 years ago
- Learning Machine Learning☆14Updated last year
- Tutorials showcasing various capabilities of Libra☆23Updated 2 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated this week
- Coupled-cluster package written in Python.☆39Updated last week
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Updated 7 months ago
- MOHA: MOlecular HAmiltonian☆15Updated last year
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- An example to implement PBC SCF☆14Updated 6 years ago
- SOC integrals generator with atomic mean field approximation☆10Updated last week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 6 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆10Updated 5 months ago
- optking: A molecular geometry optimization program☆23Updated 2 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 10 months ago