NominHanggai / szaboqc
《现代量子化学》汉化版
☆144Updated 2 months ago
Alternatives and similar repositories for szaboqc
Users that are interested in szaboqc are comparing it to the libraries listed below
Sorting:
- 浙江大学王林军课题组入门指南☆73Updated 5 years ago
- 收集了一些计算化学相关的推荐资料。☆21Updated 4 months ago
- ☆37Updated 2 years ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆94Updated 3 months ago
- XMU Chenglab Wiki☆82Updated last month
- 1D density functional theory code in Python☆132Updated last year
- Fix lattice component(s) during relaxation in VASP☆117Updated 3 years ago
- ab-initio nonadiabatic molecular dynamics program☆105Updated 11 months ago
- ☆118Updated 6 years ago
- ☆56Updated 5 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆61Updated last year
- A tool to create pixel-accurate energy diagrams as ChemDraw object☆64Updated 3 months ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆232Updated 2 weeks ago
- ☆19Updated 3 months ago
- cp2k postprocessing tools☆67Updated 3 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆172Updated 8 years ago
- band plot using python matplotlib☆161Updated 6 months ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆170Updated last month
- Solvation model for the plane wave DFT code VASP.☆150Updated 9 months ago
- Hartree-Fock code written in full C++ standard☆28Updated last year
- Collection of ANalysis DEsigned for Large-scale Atomic simulations☆12Updated 3 months ago
- Useful scripts for VASP☆188Updated 3 years ago
- VASPKIT_manual markdown source!☆79Updated 5 years ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆160Updated 2 weeks ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 5 years ago
- Phonon anharmonicity analysis from molecular dynamics☆125Updated 6 months ago
- New ASE compliant Python interface to VASP☆129Updated 2 years ago
- An updated version of the VASP2WANNIER90v2 interface☆92Updated last year
- Effective Mass Calculator for Semiconductors☆106Updated 4 years ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 8 months ago