filippi-claudia / champLinks
The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations of atomic and molecular systems.
☆19Updated 3 weeks ago
Alternatives and similar repositories for champ
Users that are interested in champ are comparing it to the libraries listed below
Sorting:
- QuAcK: a software for emerging quantum electronic structure methods☆25Updated 2 weeks ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 7 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Cornell-Holland Ab-initio Materials Package☆16Updated 10 months ago
- Pythonic electronic structure theory.☆17Updated 3 weeks ago
- QMC=Chem version 2☆19Updated 2 months ago
- Set of tools for trexio files☆19Updated 3 months ago
- Hartree-Fock Python☆18Updated 2 years ago
- An example to implement PBC SCF☆14Updated 6 years ago
- Library for local orbital scaling correction (LOSC).☆16Updated 11 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated this week
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated 11 months ago
- Natural-orbital Functional based on PySCF☆10Updated 9 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆15Updated 2 months ago
- ☆13Updated this week
- SOC integrals generator with atomic mean field approximation☆10Updated 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
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- Repository for PseudopotentialLibrary.org website and database☆15Updated 11 months ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Correlation consistent Gaussian basis sets for solids☆23Updated 3 weeks ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 4 months ago
- ☆10Updated 4 months ago
- Open Orbital Optimizer☆23Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- reinforcement learning configuration interaction☆9Updated 4 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago