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

• bytedance / byteqc
  ☆95Updated 3 months ago
• yangjunjie0320 / hf-tutorial
  ☆37Updated 2 years ago
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆65Updated last month
• sunqm / py-qc-book
  ☆33Updated 11 months ago
• jeanwsr / S-O-MQC-HW
  Solutions for Modern Quantum Chemistry, Szabo & Ostlund
  ☆97Updated 7 months ago
• zhendongli2008 / Lecture-Notes-On-Quantum-Chemistry
  Quantum Chemistry Course @ BNU2021
  ☆22Updated 2 years ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆85Updated last week
• mzjb / xDeepH
  Extended DeepH (xDeepH) method for magnetic materials.
  ☆38Updated 2 years ago
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆23Updated 8 years ago
• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆19Updated 4 years ago
• Xiaoxun-Gong / DeepH-E3
  ☆108Updated 2 years ago
• dcccc / Plane_Wave_DFT
  plane wave basis set density functional thoery code
  ☆19Updated 3 months ago
• John-zzh / TDDFT_Davidson
  a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF
  ☆11Updated 11 months ago
• 1234zou / MOKIT
  Orbital transfer and automatic multi-reference calculation for quantum chemistry
  ☆57Updated last week
• Warlocat / A-Not-So-Short-Guide-for-LinJun-Group
  浙江大学王林军课题组入门指南
  ☆81Updated 5 years ago
• zhangylch / REANN
  ☆62Updated 9 months ago
• chinder753 / computational_chemistry_guidance
  收集了一些计算化学相关的推荐资料。
  ☆26Updated 8 months ago
• QijingZheng / Hefei-NAMD
  ab-initio nonadiabatic molecular dynamics program
  ☆114Updated last year
• abacusmodeling / abacus-develop
  An electronic structure package based on either plane wave basis or numerical atomic orbitals.
  ☆178Updated last month
• dralgroup / MLinQCbook22
  ☆26Updated 3 years ago
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆31Updated 6 months ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆31Updated 3 years ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• shuaigroup / Renormalizer
  Quantum dynamics package based on tensor network states
  ☆62Updated last month
• sunqm / pbchf
  An example to implement PBC SCF
  ☆14Updated 7 years ago
• cmdlab / pyGWBSE
  python workflow for GW-BSE calculation
  ☆30Updated 2 years ago
• dalcorso / thermo_pw
  Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
  ☆56Updated this week
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆34Updated 2 weeks ago
• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆85Updated last month
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆38Updated 6 years ago