• SparseMatrix

  • Referenced in 676 articles [sw04629]
  • economic and financial modeling, theoretical and quantum chemistry, chemical process simulation, mathematics and statistics, power...
  • GAMESS

  • Referenced in 39 articles [sw03002]
  • program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute SCF wavefunctions ranging from...
  • MOLPRO

  • Referenced in 22 articles [sw06125]
  • distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations...
  • CHARMM

  • Referenced in 119 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...
  • 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...
  • OpenFermion

  • Referenced in 9 articles [sw27769]
  • algorithms to simulate fermionic systems, including quantum chemistry. Among other functionalities, this version features data...
  • 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...
  • 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...
  • FreeON

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

  • Referenced in 2 articles [sw32469]
  • tools for drug discovery, materials science, quantum chemistry, and biology...
  • AIMAll

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

  • Referenced in 2 articles [sw33911]
  • Dalton quantum chemistry program system. Dalton is a powerful general-purpose program system ... included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied...
  • Chemcraft

  • Referenced in 1 article [sw40081]
  • graphical program for working with quantum chemistry computations. It is a convenient tool for visualizing ... significantly facilitate the use of widespread quantum chemistry packages. Chemcraft runs under Windows and Linux...
  • ChemShell

  • Referenced in 1 article [sw21148]
  • modular computational chemistry package with a particular focus on hybrid quantum mechanical/molecular mechanical (QM/MM) simulations ... interfaces to a large number of quantum chemistry and molecular modeling packages underpin a flexible ... long range electrostatic interactions, X-ray based quantum refinement of crystal structures, free energy methods...
  • PyFLOSIC

  • Referenced in 1 article [sw33445]
  • frame-work (PySCF) electronic structure and quantum chemistry code. Thanks to PySCF, PyFLOSIC...