About the Book
Please note that the content of this book primarily consists of articles available from Wikipedia or other free sources online. Pages: 33. Chapters: Spartan, List of software for molecular mechanics modeling, List of quantum chemistry and solid state physics software, BALL, CRYSTAL, Quantemol, FreeON, Gaussian, Q-Chem, GAMESS, Molecular design software, TeraChem, YAMBO code, Chemistry Development Kit, List of nucleic acid simulation software, NWChem, Octopus, PLATO, CONQUEST, NanoLanguage, MAGMA (Molecular Animation, Graphics and Modeling Application framework), Materials Studio, OpenBabel, MOPAC, ACES, Chemical WorkBench, MOLCAS, Amsterdam Density Functional, PARSEC, JOELib, Khimera, Avogadro, CASTEP, Internal Coordinate Mechanics, Atomistix ToolKit, ABINIT, Atomistix Virtual NanoLab, Extensible Computational Chemistry Environment, CHEMKIN, CP2K, Ghemical, ONETEP, PyQuante, OpenAtom, PC GAMESS, SIESTA, Valence bond codes, Vienna Ab-initio Simulation Package, Car-Parrinello Molecular Dynamics, COSILAB, Biskit, DP code, PQS, BigDFT, Gabedit, Dirac, MOLPRO, PSI, EXCITING, ICM-Browser, JME Molecule Editor, COLUMBUS, AMPAC, WIEN2k, Cantera, JAGUAR, CADPAC, EXC code, MPQC, Molden, Dalton, MADNESS, TURBOMOLE, PWscf. Excerpt: SPARTAN is a molecular modelling and computational chemistry application from Wavefunction, Inc. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional theory methods, post-Hartree-Fock methods, and thermochemical recipes including T1. Molecular mechanics calculations and quantum chemical calculations play an ever-increasing role in modern chemistry. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules. Because of their inherent simplicity, molecular mechanics calculations on complex molecules are widespread throughout the chemical community. Quantum chemical calculations, including Hartree-Fock molecular orbital calculations, b...
