Abstract
Recently, we have implemented a method to obtain automatically a quantum mechanical scaled force field within the procedure of Pulay. In the present work, the performance of this method is checked by taking large molecules as example tests: anthracene and naphthalene. Additionally, in order to improve the agreement between calculated and observed vibrational frequencies, the scaled force fields are refined using a new method also developed by us. The starting force fields of these molecules are obtained from a DFT/B3-LYP calculation by using the 6-31G∗ basis sets.
Sign-in/Register to access full text options 
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.
