jparkhill / RealtimePySCF
Realtime Extensions to PySCF (TDDFT etc.)
☆11Updated 7 years ago
Alternatives and similar repositories for RealtimePySCF:
Users that are interested in RealtimePySCF are comparing it to the libraries listed below
- Python implementation of electronic structure theories for simulating spectroscopic properties☆16Updated 3 weeks ago
- Pythonic electronic structure theory.☆17Updated last week
- A variational 2-RDM-driven CASSCF plugin to Psi4☆10Updated 4 years ago
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆11Updated last year
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆14Updated last month
- SOC integrals generator with atomic mean field approximation☆10Updated last week
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- ☆10Updated 2 months ago
- ☆11Updated last month
- Correlation consistent Gaussian basis sets for solids☆23Updated 11 months ago
- 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 this week
- Library for local orbital scaling correction (LOSC).☆16Updated 10 months ago
- QMC=Chem version 2☆19Updated 2 weeks ago
- MRH's research code☆25Updated this week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆11Updated 5 years ago
- An example to implement PBC SCF☆14Updated 6 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆28Updated last year
- A Python package for wave function-based quantum embedding☆34Updated last month
- Open Orbital Optimizer☆22Updated 3 weeks ago
- MOHA: MOlecular HAmiltonian☆15Updated last year
- Cornell-Holland Ab-initio Materials Package☆16Updated 8 months ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- An MPO-based DMRG code for Quantum Chemistry☆12Updated 6 years ago
- Hartree-Fock Python☆17Updated 2 years ago
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years ago
- Software package to handle the many-fermionic operator☆15Updated 11 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