pwborthwick / harpy
Hartree-Fock Python
☆17Updated 2 years ago
Alternatives and similar repositories for harpy:
Users that are interested in harpy are comparing it to the libraries listed below
- ☆10Updated last month
- Symbolic manipulation of operator strings for quantum chemistry☆20Updated 2 years ago
- An example to implement PBC SCF☆13Updated 6 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated last month
- Pythonic electronic structure theory.☆15Updated this week
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated last week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- Cornell-Holland Ab-initio Materials Package☆15Updated 7 months ago
- An open source program for the description of metastable electronic states in molecules.☆21Updated 5 months ago
- Python-based implementation of electronic structure theories for simulating spectroscopic properties☆12Updated this week
- Correlation consistent Gaussian basis sets for solids☆23Updated 10 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated 8 months ago
- GMTKN test sets in python☆10Updated 3 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- Coupled-cluster package written in Python.☆38Updated 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
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Repository for PseudopotentialLibrary.org website and database☆14Updated 8 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆27Updated last year
- Library for local orbital scaling correction (LOSC).☆16Updated 8 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated this week
- optking: A molecular geometry optimization program☆23Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 9 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 4 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆29Updated 2 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆19Updated last year