The book chapter “General Trajectory Surface Hopping Method for Ultrafast Nonadiabatic Dynamics” written by S. Mai, F. Plasser, P. Marquetand, and L. González of the book Attosecond Molecular Dynamics edited by M. J. J. Vrakking and F. Lepine just appeared online. Download and read it if you are interested in getting an introduction into nonadiabatic surface hopping dynamics.
Felix’ talk at the EuCheMS conference in Liverpool was highlighted in ChemistryViews. You can find the article here (scroll down to the blue box).
On 5 September, Felix Plasser will give a talk entitled “Transition Metal Complex Excited States: Turning Numbers into Chemical Insight” at the Quantum-Bio-Inorganic Chemistry Conference IV in Bath. The talk will discuss the automatic assignment of excited-state character for transition metal complexes and present some recent results about using conditional electron densities for visualising excited-state correlation effects.
You can download the slides here:
On 29 August, Felix Plasser will give a talk entitled “Analysis of Excited-State Computations: Turning Numbers into Chemical Insight” at the 7th EuCheMS Chemistry Congress in Liverpool. The talk will present an automatic analysis of thousands of excited states in the case of interacting DNA nucleobases and introduce a method for analysing electron correlation effects in real space, exemplified in the case of a conjugated polymer.
You can download the slides here:
We just published a comprehensive and quite voluminous review paper about “Multireference Approaches for Excited States of Molecules” in Chemical Reviews. The paper covers the major methods used nowadays, such as CASSCF, multireference (MR) configuration interaction, MR perturbation theory, and MR coupled cluster. It discusses the application of semiempirical Hamiltonians as well as connections to DFT. The emerging algorithms DMRG and full-CI Quantum Monte Carlo are included as well. The theory of gradients as well as MR diagnostics and wavefunction analysis are discussed. The presented applications include a variety of cases starting from diatomics and going to complexes and dimers.
For a more detailed discussion of the paper, visit barbatti.org. For download options, see below.
On 3 June 2018, Felix Plasser gave a talk entitled “Analysis of Excited-State Computations: Turning Numbers into Chemical Insight” at the Midlands Computational Chemistry Meeting 2018 at Nottingham Trent University. You can download the slides here:
You can find our new paper “Interstate vibronic coupling constants between electronic excited states for complex molecules” that recently appeared in JCP. The purpose of this paper was the development of a method that allows to determine interstate vibronic coupling constants, which are a decisive ingredient for model Hamiltonians used in quantum dynamics. Our idea was to start with a method based on wavefunction overlaps that is commonly used for trajectory dynamics simulations and adapt it for the case of quantum dynamics.
On 4 April, 2018, Felix Plasser gave a talk at the 6th Molcas developers’ workshop in Leuven: “The WFA module in MOLCAS: Turning numbers into chemical insight” (download pdf). The talk discusses the new wave function analysis (WFA) module in OpenMolcas. It presents some illustrative applications and subsequently presents more technical aspects: installation, execution, and post processing.
Version 1.7 of the excited state wavefunction analysis package TheoDORE has been released (download here or at the bottom of this page). TheoDORE 1.7 features an interface to ORBKIT, which provides extended plotting capabilities for transition densities, electron/hole densities, and orbitals.
Doing computations on transition metal complexes can be very challenging. The problem is not only to find the correct computational method. But once the computation is finished, it is often difficult to even describe the results. The reason is that in the case of transition metal complexes there are many different possible types of state characters, a high density of states, and the orbitals are often not well resolved. Additional complications come into play due to spin-orbit coupling. For these reasons, we decided to take a close look at how one could make the analysis of excited states in transition metal complexes easier.