<![CDATA[Multiwfn forum / Simple EDA question to get the other components]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=736 Mon, 07 Nov 2022 02:21:56 +0000 FluxBB <![CDATA[Re: Simple EDA question to get the other components]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2810#p2810 Dear Leo,

DEels cannot be obtained as an individual term via simple EDA analysis. This analysis can only give you sum of electrostatic interaction and Pauli repulsion terms.

Best,

Tian

]]> Mon, 07 Nov 2022 02:21:56 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2810#p2810 <![CDATA[Simple EDA question to get the other components]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2809#p2809 Dear Tian Lu,

Is it possible to calculate the DEels and DExc from the simple EDA analysis by performing a gaussian calculation (with the extralink l608 that splits DFT energy into its components as you showed us in the SBL EDA analysis) of the molecular complex and the fragments?

Best regards,
Leo

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