lucienwb

lucienwb's Stars

• XIU2/TrackersListCollection

  🎈 Updated daily! A list of popular BitTorrent Trackers! / 每天更新！全网热门 BT Tracker 列表！

  26.1k1.6k

• jgrebol/ESIpy

  Program aimed at the calculation of population analysis and aromaticity indicators from different Hilbert space partitions.

  Language:Python4

• leeping/geomeTRIC

  Geometry optimization code that includes the TRIC coordinate system

  Language:Python15768

• jhrmnn/pyberny

  Molecular structure optimizer

  Language:Python11321

• molgw/molgw

  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

  Language:Fortran3924

• qcscine/qcmaquis

  Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

  Language:C++3315

• marm314/standalone_noft

  Language:Fortran3

• DoNOF/DoNOFsw

  Donostia Natural Orbital Functional Software

  Language:BASIC176

• grimme-lab/stda

  stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

  Language:Fortran3113

• Yang-Laboratory/losc

  Library for local orbital scaling correction (LOSC).

  Language:Python157

• krahets/hello-algo

  《Hello 算法》：动画图解、一键运行的数据结构与算法教程。支持 Python, Java, C++, C, C#, JS, Go, Swift, Rust, Ruby, Kotlin, TS, Dart 代码。简体版和繁体版同步更新，English version ongoing

  Language:Java101k12.6k

• zorkzou/Molden2AIM

  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.

  Language:Fortran5215

• block-hczhai/block2-preview

  Efficient parallel quantum chemistry DMRG in MPO formalism

  Language:C++6823

• ElectronicStructureLibrary/libxc

  Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/libxc.

  Language:C3911

• nwchemgit/nwchem

  NWChem: Open Source High-Performance Computational Chemistry

  Language:Fortran513162

• OpenMathLib/OpenBLAS

  OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version.

  Language:C6.4k1.5k

• dftlibs/xcfun

  XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

  Language:C++5832

• cclib/cclib

  Parsers and algorithms for computational chemistry logfiles

  Language:Python336168

• CrawfordGroup/ProgrammingProjects

  C++ Programming Tutorial in Chemistry

  431134

• ZhaoYilin/moha

  MOHA: MOlecular HAmiltonian

  Language:Python144

• psi4/psi4

  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

  Language:C++987449

• sunqm/libcint

  general GTO integrals for quantum chemistry

  Language:C21175

• evaleev/libint

  Libint: high-performance library for computing Gaussian integrals in quantum mechanics

  Language:C++23298

• yangwangmadrid/EzReson

  An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

  Language:Python252

• JuliaLang/julia

  The Julia Programming Language

  Language:Julia45.9k5.5k

• openmopac/mopac

  Molecular Orbital PACkage

  Language:Fortran12432

• grimme-lab/xtb

  Semiempirical Extended Tight-Binding Program Package

  Language:Fortran594148

• ccsb-scripps/AutoDock-Vina

  AutoDock Vina

  Language:C++624210

• pyscf/pyscf

  Python module for quantum chemistry

  Language:Python1.3k586

• juliacontrerasgarcia/NCIPLOT-4.2

  Program for revealing non-covalent interactions

  Language:Fortran3217