jeanwsr / S-O-MQC-HW

Related projects ⓘ

Alternatives and complementary repositories for S-O-MQC-HW

• Quantum-Dynamics-Hub / libra-code
  ☆51Updated this week
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆59Updated 9 months ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆42Updated last year
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆79Updated 5 months ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆70Updated last week
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆66Updated 3 months ago
• zhendongli2008 / Lecture-Notes-On-Quantum-Chemistry
  Quantum Chemistry Course @ BNU2021
  ☆21Updated 2 years ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 2 months ago
• RimoAccelerator / KST48
  ☆17Updated last week
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆39Updated 5 months ago
• sanshar / Dice
  ☆44Updated 2 months ago
• erikkjellgren / SlowQuant
  ☆39Updated this week
• zhangylch / REANN
  ☆55Updated 6 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆72Updated last month
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
  ☆55Updated this week
• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆25Updated this week
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆29Updated 2 years ago
• deepmodeling / CrystalFormer
  Space Group Informed Transformer for Crystalline Materials Generation
  ☆55Updated 3 months ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆32Updated this week
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆70Updated 2 years ago
• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆16Updated 3 years ago
• shuaigroup / Renormalizer
  Quantum dynamics package based on tensor network states
  ☆52Updated this week
• sunqm / py-qc-book
  ☆21Updated last month
• yangjunjie0320 / hf-tutorial
  ☆32Updated last year
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆62Updated this week
• evangelistalab / forte
  ☆52Updated this week
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆36Updated 5 years ago
• ipudu / SCFpy
  🎉 Simple restricted Hartree-Fock code in Python
  ☆35Updated 5 years ago
• Walter-Feng / Hartree-Fock-in-CPP
  Hartree-Fock code written in full C++ standard
  ☆25Updated 6 months ago