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:
- ☆37Updated 2 years ago
- ☆38Updated last year
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆67Updated 3 months ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆99Updated 9 months ago
- ☆107Updated 5 months ago
- Quantum Chemistry Course @ BNU2021☆22Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 8 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆19Updated 4 years ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆91Updated this week
- ☆109Updated 2 years ago
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆61Updated last week
- 1D density functional theory code in Python☆139Updated 2 years ago
- Extended DeepH (xDeepH) method for magnetic materials.☆39Updated 2 years ago
- plane wave basis set density functional thoery code☆19Updated 5 months ago
- An example to implement PBC SCF☆14Updated 7 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last week
- ☆62Updated 11 months ago
- 收集了一些计算化学相关的推荐资料。☆29Updated 10 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆39Updated 6 years ago
- ☆28Updated 3 years ago
- PySCF with auto-differentiation☆87Updated last week
- Quantum dynamics package based on tensor network states☆62Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago
- 浙江大学王林军课题组入门指南☆82Updated 5 years ago
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆66Updated last year
- ☆52Updated this week