|New & Improved in AMPAC 10||New in AGUI|
What Makes AMPAC so Much Better?
- Faster than any competing product for every calculation. Take a look!
- More robust than any competing product for all calculations, including SCF convergence, geometry optimizations, transition state location, frequencies, solvation and C.I. One AMPAC user ran 1.2 billion compounds through AMPAC, with a very small percentage of failures.
- AMPAC is not only faster and more reliable, it has a much
wider range of capabilities that that
- Comprehensive manual providing descriptions of all input, examples, discussion of all methods and literature
references in html and pdf formats.
Feature-Rich Industry-Leading Graphical Interface
- AGUI has also been updated and improved, and is optimized for quantum mechanical calculations.
- AMPAC (along with AGUI) is constantly being improved in response to customer feedback and needs, market demands, new methods, and the interests of our own researchers and collaborators.
Rock Solid Reliability
Active Maintenance and Development
Methods and Models
- PM6, RM1, SAM1, AM1, MNDO, MNDO/d, PM3, MNDO/C, and MINDO/3
- Energies, optimizations, frequencies, relaxed PES scans, transition state and intermediate searches, annealing, IRCs.
- Treatment of solvated systems using COSMO or several of the
AMSOL models from
Truhlar and Cramer, which are now included at no additional cost!
Our CI engine has been integrated with both of these solvation methods,
a unique capability.
Configuration Interaction (C.I.)
- Fast and robust, handling singlets (S), singlets-doublets (SD), singlest-doublets-triplets (SDT) or complete active space (CAS) within any set of MOs. AMPAC's CI can be used for all calculation types with open shell systems and/or excited states. Also, AMPAC's C.I. implementation of gradients is fully analytical (not numerical) for much better results that are vastly faster and more stable.
- Calculate excited state geometries and corresponding properties. Computes vertical transition energies, transition dipole moments and oscillator strengths from the ground state to any number of excited states using our advanced configuration interaction (CI) methods.
Transition States and Intermediates
- Advanced CHN and FULLCHN methods for locating intermediates and transition states along a single- or multi-step reaction path specified by two or more input geometries.
- Fully-customizable simulated annealing to automatically find multiple minima (conformers, structural isomers) or other critical points (i.e. transition states).
- Efficient and robust geometry optimizations (constrained or unconstrained) in Z-matrix or Cartesian coordinates. Both gradient-based or Hessian-based energy minimization methods (TRUSTE and NEWTON) are available for energy minima. Energy/gradient minimization methods (TRUSTG and LTRD) are available for local transition states.
- Innovative LFORCE and HESSEI methods for fast, accurate characterization of stationary points without the need for full frequency calculations.
- Relaxed scanning of potential energy surfaces using one or two geometric coordinates
- Integration of intrinsic reaction paths from transition states to products and reactants using IRC or PATH methods.
Multiple Minima Searches
Robust Optimization Methods
Fast Stationary Point Characterizations
Intrinsic Reaction Paths
- Heats of formation, other thermodynamic properties, vibrational spectra, dipole moments, polarizabilities and hyperpolarizabilities, electronic spectra, ESR, charge distributions, bond orders, and unpaired spin denisties.
- ESP, Mulliken and Coulson charges.
- Calculate excited state geometries and corresponding properties and compute vertical transition energies, transition dipole moments and oscillator strengths from the ground state to any number of excited states using our advanced configuration interaction (CI) methods. The CI implementation in AMPAC is fully analytical, greatly improving both speed and stability.
- Simple generation of all output used by the CODESSA QSAR package, via the "CODESSA" keyword.
- Submit multiple AMPAC input files and request AMPAC 8 to automatically run then in sequence.