Year-end Sale % OFF 
Abstract
We illustrate here an efficient approach to the implementation of configuration interaction (CI) methodologies in the case of general purpose semiempirical Hamiltonians such as MINDO/3, MNDO, PM3, AM1, and SAM1. The strategy described here has been implemented in the commercial program AMPAC and successfully blends well-known and tested algorithms. The primary purpose is to derive a reliable method for determining a CI solution with minimal user input. The success and intrinsic accuracy of the approach is discussed.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Journal of Chemical Information and Computer Sciences
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
