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krjt

Member

Registered: 2022-02-17

Posts: 9

excited state similarity in HONTO (sH) and LUNTO (sL)

Can we use multiwfn to calculate excited state similarity in HONTO (sH) and LUNTO (sL) as described in J. Mater. Chem. C, 2019, 7, 9523.

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sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: excited state similarity in HONTO (sH) and LUNTO (sL)

This quantity is not directly printed by Multiwfn, however, you can easily use Multiwfn to calculate a_i and b_i and manually obtain the similarity. a_i and b_i refer to the composition of contribution of atom i to HONTO or LUNTO. Multiwfn is able to perform NTO analysis and export NTO orbitals as wavefunction file in .mwfn format, see Section 4.18.6 of Multiwfn manual for example. The occupied and unoccupied NTO with largest eigenvalue are known as HONTO and LUNTO, respectively. Then you can use Multiwfn to load the .mwfn file, and use main function 8 to calculate orbital compositions, see Section 4.8 of Multiwfn manual for example of orbital composition analysis.