Electronic Structure Theory for Photo-Induced Spin-Forbidden Dynamics
Technical Report,01 Dec 2014,31 May 2018
Northwestern University Evanston United States
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Under this AFOSR Young Investigator award Electronic Structure Theory for Photo-Induced Spin-Forbidden Dynamics FA9550-15-1-0031, we have developed novel electronic structure theory, algorithms, and programs for solving relativistic quantum mechanical equations based on the so-called Dirac equation. In addition, we have developed a computational tool for computing analytical nuclear forces and derivative couplings for the so-called complete active space second-order perturbation CASPT2 methods.
- Quantum Theory and Relativity