
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]
 Pythonbased Simulations of Chemistry Framework (PySCF). PySCF is a generalpurpose 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 densityfunctional 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 finitesize 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 semiempirical 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...

NewtonX
 Referenced in 2 articles
[sw41386]
 NewtonX works interfaced with other quantumchemistry programs. It also contains a collection...