Abstract
Geometric constraints (i.e. fixing one or more of bond distances, bond angles, or dihedral angles) are not compatible with conical intersection (CI) optimizations by the projected gradient method. However, a two-step procedure can be efficiently used for approximate relaxed scans (i.e. with geometry optimization at each point) of hyperlines formed by continuously connected CIs.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.