<![CDATA[Multiwfn forum / excited state similarity in HONTO (sH) and LUNTO (sL)]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=893 Sat, 21 Oct 2023 18:05:49 +0000 FluxBB <![CDATA[Re: excited state similarity in HONTO (sH) and LUNTO (sL)]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3400#p3400 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.

]]> Sat, 21 Oct 2023 18:05:49 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=3400#p3400 <![CDATA[excited state similarity in HONTO (sH) and LUNTO (sL)]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=3393#p3393 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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Paper

Supporting Information

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