chinder753 / computational_chemistry_guidance
收集了一些计算化学相关的推荐资料。
☆20Updated 3 months ago
Alternatives and similar repositories for computational_chemistry_guidance:
Users that are interested in computational_chemistry_guidance are comparing it to the libraries listed below
- ☆37Updated 2 years ago
- Hartree-Fock code written in full C++ standard☆28Updated 11 months ago
- 浙江大学王林军课题组入门指南☆73Updated 5 years ago
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆61Updated last year
- ☆19Updated 2 months ago
- scripts related to qe☆22Updated 3 years ago
- ab-initio nonadiabatic molecular dynamics program☆104Updated 11 months ago
- ☆57Updated 4 months ago
- ☆117Updated 6 years ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆94Updated 2 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- 《现代量子化学》汉化版☆141Updated last month
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆28Updated 7 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 3 years ago
- ☆26Updated 6 months ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Updated 7 months ago
- HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals☆22Updated 5 months ago
- MRH's research code☆23Updated this week
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆114Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- 新生入学培训资料☆19Updated 2 years ago
- ☆56Updated 4 months ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆54Updated 5 years ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆37Updated 6 months ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆39Updated 2 weeks ago
- A lite tool for monitoring convergence in VASP relaxation☆16Updated 9 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆51Updated last month
- KPROJ: A Band Unfolding Program☆40Updated 2 months ago
- Occupation matrix control modification VASP☆46Updated 5 years ago