John-zzh / TDDFT_DavidsonLinks
a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF
☆11Updated last year
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☆32Updated 3 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 7 months ago
- ☆37Updated 2 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- ☆27Updated 3 years ago
- ☆35Updated last year
- ☆32Updated last year
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- Tutorials showcasing various capabilities of Libra☆23Updated last month
- General Reference Configuration Interaction package☆14Updated 2 months ago
- ☆15Updated 2 years ago
- MRH's research code☆25Updated this week
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆65Updated last month
- ☆11Updated 7 months ago
- An example to implement PBC SCF☆14Updated 7 years ago
- Quantum Chemistry Course @ BNU2021☆22Updated 3 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- eXtended Equivairant Graph Neural Network☆13Updated 2 months ago
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆28Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆97Updated 7 months ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- ☆20Updated 8 months ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated last year
- Python-based plane wave density functional theory code for educational purposes☆31Updated 6 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- ☆19Updated 3 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last week