Withdraw
Loading…
Using a robust ∆scf methodology to simulate vibrational spectroscopy of excited states
Abou Taka, Ali
Loading…
Permalink
https://hdl.handle.net/2142/107528
Description
- Title
- Using a robust ∆scf methodology to simulate vibrational spectroscopy of excited states
- Author(s)
- Abou Taka, Ali
- Contributor(s)
- Hratchian, Hrant P.
- Pribram-Jones, Aurora
- Corzo, Hector
- Issue Date
- 2020-06-23
- Keyword(s)
- Theory and Computation
- Abstract
- The use of $\Delta$SCF methods has a rich history in the computational study of electronic excited states. However, such calculations often suffer from a number of challenges including convergence difficulties and variational collapse. Addressing both of these concerns, we have recently developed a projection-operator based approach that significantly improves the robustness of SCF optimization. In this talk, we will describe this new SCF convergence method and demonstrate its ability for studying the vibrational spectroscopy of excited states. Our initial results show that our projection-based scheme provides reliable means for efficiently explore the structure and properties of molecules with electronic structures corresponding to excited states with the efficiency of ground state quantum chemistry models. Results using this method on a set of molecular systems will be compared with results obtained using the more expensive (linear response) time-dependent density functional theory, equation-of-motion coupled cluster, and configuration interaction methods.
- Publisher
- International Symposium on Molecular Spectroscopy
- Type of Resource
- Text
- Language
- eng
- Permalink
- http://hdl.handle.net/2142/107528
- Copyright and License Information
- Copyright 2020 is held by the Author(s)
Owning Collections
Manage Files
Loading…
Edit Collection Membership
Loading…
Edit Metadata
Loading…
Edit Properties
Loading…
Embargoes
Loading…