Seminar Report

Title: CASPT2 Molecular Geometries of Transition Metal Complexes

Speaker: Dr. B. Vlaisavljevich, University of South Dakota.
Date: 09/21/2020

1. Keywords (5)
CASPT2, transition metal complexes, chromium bonding, spin crossover complexes

2. Problem(s) studied by speaker:

I. Obtaining accurate Cr-Cr bonding information computationally.
II. Studied the characteristic geometry changes of iron (II) spin crossover complexes due to external
stimuli.

3. Speaker’s accomplishments:
I. Cr-Cr optimized by CASPT2 but remainder by DFT. But Bess group wants to optimize the whole
molecule in CASPT2.
II. Obtained simulated results of Cr-Acetate bond lengths and Raman frequencies in excellent
agreement with experiments.

4. How speakers work differs from or related to previously published work:

I. Vlaisavljevich group has studied transition, actinides and lanthanide complexes using
multiconfigurational methods giving more accurate quasi degenerate states. Previous work on this has
been by DFT only.
II. Correct bonding state and bond length information of Cr-Cr bonds have been calculated.

5. Future directions (2 senten.)

I. Understanding the reactivity behaviour of transition metal complexes.
II. Studying adsorption properties of porous nano materials.