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CADPAC, the Cambridge Analytic Derivatives Package, is a suite of programs for ab initio computational chemistry calculations. It has been developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su and D. J. Tozer. at Cambridge University since 1981. It is capable of molecular Hartree–Fock calculations, Møller–Plesset calculations, various other correlated calculations and density functional theory calculations.
See also

Quantum chemistry computer programs

External links

CADPAC web site at the Wayback Machine (archived October 24, 2015)

vte

Computational chemistry software
Cheminformatics
Free software

Avalon Cheminformatics Toolkit Bioclipse Blue Obelisk Chemistry Development Kit ECCE JOELib OELib Open Babel RDKit

Proprietary

Canvas Chemicalize Discovery Studio

Chemical kinetics
Free software

APBS Cantera KPP

Proprietary

Autochem Chemical WorkBench CHEMKIN COSILAB DelPhi Khimera

Molecular modelling
and
visualization
List of molecular graphics systems
Free software

Ascalaph Designer Avogadro BALL Biskit Gabedit Ghemical Jmol Molekel PyMOL QuteMol RasMol

Proprietary

Abalone ACD/ChemSketch Atomistix ToolKit ChemDraw ChemWindow EzMol Gaussian Maestro MarvinSketch MarvinView MODELLER Molecular Operating Environment SAMSON Spartan UCSF Chimera VMD

Molecular docking
List of protein-ligand docking software
Free software

AutoDock AutoDock Vina FlexAID rDock

Proprietary

Glide LeDock Molecular Operating Environment

Molecular dynamics
Free software

CP2K GROMACS LAMMPS OpenMM PLUMED

Proprietary

Abalone AMBER CHARMM CPMD Desmond GROMOS NAMD

Quantum chemistry
List of quantum chemistry and solid-state physics software
Free software

ABINIT ACES (CFOUR) AIMAll BigDFT COLUMBUS CONQUEST CP2K Dalton DIRAC DP code FLEUR FreeON MADNESS MPQC NWChem Octopus OpenMolcas PARSEC PSI PyQuante PySCF Quantum ESPRESSO (PWscf) RMG SIESTA VB2000 YAMBO code

Proprietary

ADF AMPAC DMol3 CADPAC CASINO CASTEP CPMD CRUNCH CRYSTAL Firefly GAMESS (UK) GAMESS (US) Gaussian Jaguar MOLCAS MOLPRO MOPAC ONETEP OpenAtom ORCA PLATO PQS Q-Chem Quantemol Scigress Spartan TeraChem TURBOMOLE VASP WIEN2k XMVB

Skeletal structure drawing
Free software

JChemPaint Molsketch XDrawChem

Proprietary

ACD/ChemSketch BIOVIA Draw ChemDoodle ChemDraw ChemWindow JME Molecule Editor MarvinSketch

Others

Aqion Eulim EXC code GenX GSim Mercury CrystalExplorer ICM (ICM-Browser) Materials Studio Molden OpenChrom SASHIMI

Chemistry Encyclopedia

World

Index

Hellenica World - Scientific Library

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