Multi-collinear / MCfunLinks
Multi-collinear functional
☆10Updated 3 months ago
Alternatives and similar repositories for MCfun
Users that are interested in MCfun are comparing it to the libraries listed below
Sorting:
- Natural-orbital Functional based on PySCF☆10Updated 9 months ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 6 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated last week
- Library for local orbital scaling correction (LOSC).☆16Updated 11 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- SeQuant: second quantization toolkit☆16Updated 2 years ago
- Pythonic electronic structure theory.☆17Updated this week
- ☆14Updated 4 months ago
- SOC integrals generator with atomic mean field approximation☆10Updated 3 weeks ago
- Dyson equation solvers for electron propagator methods☆10Updated last month
- Automatic MR based on PySCF☆13Updated 3 weeks ago
- MOHA: MOlecular HAmiltonian☆15Updated last year
- efficient TDDFT-ris based on MOKIT and PySCF☆16Updated 3 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Updated 2 years ago
- An example to implement PBC SCF☆14Updated 6 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- Main repository for the CP-PAW code☆11Updated 5 months ago
- ☆12Updated this week
- n2v: Density-to-potential Inversion Suite☆23Updated 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
- Cornell-Holland Ab-initio Materials Package☆16Updated 9 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated this week
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- ☆11Updated 4 years ago
- gammcor code☆11Updated 3 months ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 2 years ago
- OpenRSP: open-ended response theory.☆16Updated 4 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