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I was wondering what tools there are for visualising aromaticity and anti-aromaticity in molecules, to what quantum chemistry programs they are interfaced, and what other relevant features they have.

So far, I found:

  • ACID, which is interfaced only to Gaussian. This seems to be a very popular tool but has a rather rigid workflow.

  • GIMIC interfaced to a number of different programs. This seems to be more flexible but also a bit harder to use.

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Multiwfn

The software Multiwfn can calculated four aromaticity indices, namely FLU, FLU-pi, PDI and information-theoretic index.

Multiwfn can perform wavefunction analyses based on outputted file of almost all well-known quantum chemistry programs, such as Gaussian, ORCA, GAMESS-US, Molpro, NWChem, Dalton, xtb, PSI4, Molcas, Q-Chem, MRCC, deMon2k, Firefly, CFour, Turbomole [1]

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Visualsation of chemical shielding tensors

We just developed a new method that might be used as an alternative. It is denoted visualisation of chemical shielding tensors (VIST). The preprint is available here. The idea is that we compute the eigenvectors of the chemical shielding tensor at different points in space and visualise them as little dumb-bells. This representation shows local variations and anisotropy in the shielding, which provides information about local aromaticity.

The method will be released within TheoDORE. So far, only Gaussian is interfaced but we will certainly add different programs.

Visualisation of chemical shielding tensors

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