Accession Number:

AD1061599

Title:

Electronic Structure Theory for Photo-Induced Spin-Forbidden Dynamics

Descriptive Note:

Technical Report,01 Dec 2014,31 May 2018

Corporate Author:

Northwestern University Evanston United States

Personal Author(s):

Report Date:

2018-08-29

Pagination or Media Count:

6.0

Abstract:

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.

Subject Categories:

  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE