Walter-Feng / Hartree-Fock-in-CPPLinks
Hartree-Fock code written in full C++ standard
☆28Updated last year
Alternatives and similar repositories for Hartree-Fock-in-CPP
Users that are interested in Hartree-Fock-in-CPP are comparing it to the libraries listed below
Sorting:
- ☆40Updated last year
- ☆37Updated 2 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆67Updated 3 months ago
- ☆109Updated 6 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- plane wave basis set density functional thoery code☆19Updated 6 months ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 8 months ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆100Updated 9 months ago
- Quantum Chemistry Course @ BNU2021☆22Updated 3 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆91Updated last week
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆62Updated 3 weeks ago
- MRH's research code☆25Updated this week
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- 收集了一些计算化学相关的推荐资料。☆31Updated 11 months ago
- Extended DeepH (xDeepH) method for magnetic materials.☆40Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆36Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- ☆109Updated 2 years ago
- ab-initio nonadiabatic molecular dynamics program☆116Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆47Updated 3 weeks ago
- ☆62Updated last year
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- ☆53Updated last week
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 10 months ago
- Quantum dynamics package based on tensor network states☆62Updated 3 weeks ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Updated last year
- 浙江大学王林军课题组入门指南☆83Updated 5 years ago