• SparseMatrix

  • Referenced in 724 articles [sw04629]
  • economic and financial modeling, theoretical and quantum chemistry, chemical process simulation, mathematics and statistics, power...
  • GAMESS

  • Referenced in 40 articles [sw03002]
  • program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from...
  • MOLPRO

  • Referenced in 23 articles [sw06125]
  • distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations...
  • CHARMM

  • Referenced in 120 articles [sw05953]
  • CHARMM (Chemistry at HARvard Macromolecular Mechanics). CHARMM models the dynamics and mechanics of macromolecular systems ... surfaces derived from experimental and ”ab initio” quantum chemical calculations. In addition, mixed quantum mechanical/classical...
  • OpenFermion

  • Referenced in 10 articles [sw27769]
  • algorithms to simulate fermionic systems, including quantum chemistry. Among other functionalities, this version features data...
  • PySCF

  • Referenced in 10 articles [sw18750]
  • Python-based Simulations of Chemistry Framework (PySCF). PySCF is a general-purpose electronic structure platform ... best existing C or Fortran based quantum chemistry programs. In this paper we document...
  • MOPAC

  • Referenced in 8 articles [sw07743]
  • Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel...
  • Psi4

  • Referenced in 8 articles [sw16552]
  • approach to modern quantum chemistry, encompassing Hartree–Fock and density-functional theory to configuration interaction...
  • CP2K

  • Referenced in 8 articles [sw15391]
  • CP2K is a quantum chemistry and solid state physics software package that can perform atomistic...
  • SchNet

  • Referenced in 7 articles [sw40890]
  • learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn ... SchNet: a novel deep learning architecture modeling quantum interactions in molecules. We obtain a joint...
  • CheMPS2

  • Referenced in 4 articles [sw17633]
  • matrix renormalization group for ab initio quantum chemistry. The density matrix renormalization group (DMRG ... find exact eigenstates of finite-size quantum systems with strong correlation. In the fields ... interaction, without losing numerical accuracy. For quantum chemistry (QC), the most efficient implementations of DMRG...
  • SCELib

  • Referenced in 5 articles [sw00831]
  • application and some possible uses in quantum chemistry, biomodelling and drug design are also outlined...
  • MPQC

  • Referenced in 2 articles [sw10827]
  • Massively Parallel Quantum Chemistry Program. MPQC is the Massively Parallel Quantum Chemistry Program. It computes...
  • ORCA

  • Referenced in 2 articles [sw32413]
  • ORCA is an ab initio quantum chemistry program package that contains modern electronic structure methods ... cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application...
  • DeepChem

  • Referenced in 3 articles [sw32469]
  • tools for drug discovery, materials science, quantum chemistry, and biology...
  • TeNPy

  • Referenced in 3 articles [sw27023]
  • tool in condensed matter theory and quantum chemistry. In these lecture notes, we combine...
  • Fermi.jl

  • Referenced in 1 article [sw41388]
  • package Fermi.jl: A Modern Design for Quantum Chemistry. Approximating molecular wave functions involves heavy numerical ... While these tools are dominant throughout quantum chemistry packages, the efficient development of new methods ... Julia. Herein, we introduce the quantum chemistry package Fermi.jl, which contains the first implementations...
  • FreeON

  • Referenced in 2 articles [sw12770]
  • Suite of Programs for Linear Scaling Quantum Chemistry...
  • AIMAll

  • Referenced in 2 articles [sw22590]
  • accurate, reliable and efficient quantum chemistry software package for performing comprehensive, quantitative and visual QTAIM...
  • Newton-X

  • Referenced in 2 articles [sw41386]
  • Newton-X works interfaced with other quantum-chemistry programs. It also contains a collection...