John-zzh / TDDFT_DavidsonLinks
a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF
☆11Updated 8 months ago
Alternatives and similar repositories for TDDFT_Davidson
Users that are interested in TDDFT_Davidson are comparing it to the libraries listed below
Sorting:
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆16Updated 3 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 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
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated 2 weeks ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- ☆37Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated last week
- Coupled-cluster package written in Python.☆39Updated last week
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last week
- ☆10Updated 3 months ago
- General Reference Configuration Interaction package☆14Updated this week
- An example to implement PBC SCF☆14Updated 6 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- ☆30Updated 7 months ago
- Python implementation of Tully's Fewest Switches Surface Hopping☆18Updated this week
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated 8 months ago
- MRH's research code☆25Updated this week
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆11Updated last year
- Hartree-Fock code written in full C++ standard☆28Updated last year
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆28Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated 2 weeks ago
- Python-based plane wave density functional theory code for educational purposes☆28Updated 2 months ago
- I can't believe it's NonAbelian!☆20Updated 2 months 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
- eXtended Equivairant Graph Neural Network☆13Updated last week
- SOC integrals generator with atomic mean field approximation☆10Updated 2 weeks ago