Semichem, Inc. — Providers of Solutions for Computational Chemistry

Faster. Smarter. Just Better!

FEATURE	AMPAC	MOPAC
Graphical User Interface (GUI) Molecule Building / Viewing Z-matrix editing Visual display of properties, surfaces, MOs Animation of reaction coordinates and vibrations Gaussian03 – shares common interface Graphic images for publication Submit and manage jobs from the GUI Read pdb files and accurately complete hydrogens	• • • • • • • •
Semiempirical Methods AM1, MNDO, MINDO3, PM3, MNDO/d PM5 SAM1 (transition metals Fe and Cu), MNDOC	• •	• •
Geometry Optimization and SCF Convergence Automatic Heuristic SCF ConvergenceΔ RHF/UHF TRUSTE and TRUSTG geometry optimizationΔ Eigenvector Following (EF) CHN and LTRD transition state location methodsΔ PATH, IRC for potential surfaces and reaction pathways Reaction pathway definition GRID 2D reaction pathway investigation LFORCE for rapid characterizations of TSs and minima Sparse matrix methods for large molecules	• • • ◊ • ◊ ◊ ◊ • •	• • • • • • •
Additional Methods Configuration Interaction (CI)Δ Selected State Optimized CIΔ Analytic CI Gradients and higher spin multiplicities (20)Δ Simulated Annealing for Multiple Minima Searches AMSOL Method for Solvated Molecules COSMO Solvation Method Tomasi Solvation Method	◊ • • • • •	• • •
Property Calculations Thermodynamic Properties Unpaired Electron Spin Density Population Analysis: Coluson / Mulliken / ESP Non-linear Optics Polymers and solid states Limited molecular dynamics	• • • ◊	• • • • • •
Compatibility and Support Fully compatible with CODESSA™QSAR Program Multiple file formats for read/write (mol, mol2, GO3, pdf, CIF) Manual: new, fully updated and indexed in hypertext format Updating and addition of new features regularly Customer Support — knowledgeable and available Genrous site-licensing for academics	• • • • • •

• - Under active development.
◊ - Common feature enhanced and improved in AMPAC.
Δ - AMPAC much faster and fails less frequently.