John-zzh / TDDFT_DavidsonLinks
a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF
☆11Updated 9 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:
- ☆37Updated 2 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 9 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆17Updated 4 months ago
- General Reference Configuration Interaction package☆14Updated this week
- Tutorials showcasing various capabilities of Libra☆23Updated this week
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- An example to implement PBC SCF☆14Updated 7 years ago
- ☆10Updated 4 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- MRH's research code☆25Updated last week
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- eXtended Equivairant Graph Neural Network☆13Updated last month
- Machine-learning quantum mechanics☆10Updated 4 years ago
- Repository for all summer program related programs☆45Updated this week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 3 months ago
- ☆26Updated 2 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 5 months ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated 9 months ago
- ☆52Updated this week
- adcc: Seamlessly connect your program to ADC☆36Updated last week
- WEST code☆21Updated 3 months ago
- Course material for an undergraduate quantum chemistry lab class☆50Updated 10 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆63Updated last year