Unrestricted Floating Orbitals for the Investigation of Open Shell Systems

  •  Eva Perlt    
  •  Christina Apostolidou    
  •  Melanie Eggers    
  •  Barbara Kirchner    


The floating orbital molecular dynamics approach treats the basis functions' centers in ab initio molecular dynamics simulations variationally optimized in space rather than keeping them strictly fixed on nuclear positions. An implementation of the restricted theory for closed shell systems is already available (Perlt et al., Phys. Chem. Chem. Phys., 2014, 16, 6997–7005). In this article, the extension of the methodology to the unrestricted theory in order to cover open shell systems is introduced. The methyl radical serves as a test system to prove the correctness of the implementation and to demonstrate the scope of this method. The available spin density plots and vibrational spectra are compared to those obtained from atom-centered bases. Finally, more complex systems as well as further properties to be studied in future investigations by floating orbitals are suggested.

This work is licensed under a Creative Commons Attribution 4.0 License.
  • ISSN(Print): 1916-9698
  • ISSN(Online): 1916-9701
  • Started: 2009
  • Frequency: semiannual

Journal Metrics

h-index (December 2022): 32

i10-index (December 2022): 145

h5-index (December 2022): N/A

h5-median(December 2022): N/A

( The data was calculated based on Google Scholar Citations. Click Here to Learn More. )