Abstract
A transition state optimization method using a guided energy-represented direct inversion in the iterative subspace (gEn-DIIS) algorithm is introduced and compared with the quasi-Newton rational function optimization (RFO) method. A hybrid technique that employs a combination of RFO and guided DIIS methods at various stages of convergence is presented. A set of test molecules is optimized for comparison using the hybrid method with gEn-DIIS and the traditional RFO methods. The gEn-DIIS method presented here exhibits fast optimization and is shown to be advantageous for difficult optimizations where the reaction path is flat.
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 callDisclaimer: 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.
