Talk 2018-09-05 Bath

Talk 2018-09-05 Bath
708 Downloads

Talk at the QBIC IV Conference in Bath

Analysis of Transition Metal Complex Excited States: Turning Numbers into Chemical Insight

Talk_2018-08-29_EuCheMS

Talk_2018-08-29_EuCheMS
1010 Downloads

Talk at the EuCheMS 2018 conference in Linverpool:

Analysis of Excited-State Computations: Turning Numbers into Chemical Insight

Chem. Rev. 2018

Chem. Rev. 2018
1012 Downloads

Multireference Approaches for Excited States of Molecules

This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Chemical Reviews, copyright © American Chemical Society after peer review. To access the final edited and published work see dx.doi.org/10.1021/acs.chemrev.8b00244

Cite this paper as: Lischka, H.; Nachtigallová, D.; Aquino, A. J. A.; Szalay, P. G.; Plasser, F.; Machado, F. B. C.; Barbatti, M. Multireference Approaches for Excited States of Molecules. Chem. Rev. 2018, DOI: 10.1021/acs.chemrev.8b00244.

Size: 3.8 MB

TheoDORE 1.7.2

TheoDORE 1.7.2
430 Downloads

Download version 1.7.2 of the wavefunction analysis program TheoDORE below. New features of TheoDORE 1.7.2:

  • Automatic fragment generation (analyze_correlations.py) by Sebastian Mai
  • Fix for ricc2 with symmetry + read_binary + Om_formula=2
  • Improved orbkit interface
  • ORCA: read binary file
  • Interface to orbkit for extended orbital/density plotting capabilities
Size: 11 M
Version: 1.7.2