Multi-level schemes

We're going to decontaminate a spin-contaminated solution for a titanium porphyrin

1. Download the QUILD file: TiPor_s2c.run
2. Run

Analysis

Further reading

• M. Swart, M. Güell, J.M. Luis and M. Solà
  "Spin-state corrected Gaussian-type orbital basis sets"
  J. Phys. Chem. A 2010, 114, 7191-7197 Abstract Open access
  10.1021/jp102712z
• D. Unjaroen, M. Swart and W.R. Browne
  "Electrochemical Polymerization of Iron(III) Polypyridyl Complexes through C-C Coupling of Redox Non-Innocent Phenolato Ligands"
  Inorg. Chem. 2017, 56, 470-479 Abstract
  10.1021/acs.inorgchem.6b02378
• A.T.P. Carvalho and M. Swart
  "Electronic structure investigation and parameterization of biologically relevant iron-sulfur clusters"
  J. Chem. Inf. Model. 2014, 54, 613-620 Abstract
  10.1021/ci400718m
  See:
  Addition/Correction: DOI 10.1021/acs.jcim.5b00390;
  Updated supporting information file;
  Amber files: F2S4OX.frcmod, F2S4RED.frcmod, F3S4OX.frcmod, F3S4RED.frcmod, F4S4OX.frcmod, F4S4RED.frcmod