New in AMPAC™
AMPAC 10 is the latest and most advanced version of Semichem's popular and industry-leading semiempirical program. Described here are some of the many the new features now available in version 10.0.
New Semiempirical Method: PM6 from JJP Stewart
PM6 has parameters for most main group elements and many transition metals
New Semiempirical Method: RM1 (Recife Model 1)
RM1 is a new parameterization within the AM1 theoretical framework, using a more carefully chosen data set and new optimization algorithms.
AMSOL Solvation Models
These solvation models have long been a part of AMPAC available as an upgrade. In collaboration with The University of Minnesota and Professors Don Truhlar and Chris Cramer, these excellent solvation methods are now part of AMPAC's basic license.
Improved Configuration Interaction (CI) Capabilities
AMPAC's C.I. has excellent tools for controlling and managing orbital occupancy and spin. Our implementation of gradients in C.I. is fully analytical (not numerical), producing much better results much faster. Also, CI is fully integrated with the COSMO and AMSOL solvation methods, for treatment of open shell and excited state species in solution.
Enhanced Support for Larger Molecules
Faster and More Robust