John-zzh / TDDFT_DavidsonLinks
a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF
☆11Updated 10 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☆31Updated 3 years ago
- ☆37Updated 2 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆19Updated 5 months ago
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years 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
- ☆32Updated 10 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- ☆10Updated 5 months ago
- An example to implement PBC SCF☆14Updated 7 years ago
- eXtended Equivairant Graph Neural Network☆13Updated last week
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated 10 months ago
- General Reference Configuration Interaction package☆14Updated last week
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- ☆26Updated 2 years ago
- Repository for all summer program related programs☆46Updated 3 weeks ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- Python-based plane wave density functional theory code for educational purposes☆30Updated 4 months ago
- ☆52Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆64Updated last year
- MRH's research code☆25Updated this week
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- Coupled-cluster package written in Python.☆43Updated 2 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last 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
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆51Updated this week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 2 weeks ago