Can anyone suggest me how to calculate interaction energy for a charged hydrogen bonds using AIMALL with IQA calculation?
First, you should obtain a wave function from another program such as orca or gaussian in a wfn or wfx format. Once that is done, you must use that wave function as an input file for AIMALL. In this step, you should compute the energy components (properties tab) using at least the 3rd option,T(A), Vne(A), Ven(A), Vnn(A), Vee(A), which is not too expensive. if you need individual interatomic interaction energy, the 5th option is the one must be requested, but this one is too expensive.
Nelson David Arias Olivares I performed calculation as suggested you (this information is also available from AIMALL documentation). What I need is intermolecular interaction energy for a particular hydrogen bond.
Is that E_IQA_inter(A|B) parameter at the BCP?
s. Thamotharan if there is a bond path between the atoms A and B, then you could easily compute the IQA energy between A and B. Once the AIMQB compute all the energy components of your system of interest (5th option). In the visual component of AIMStudio you use the sumviz to visualize IQA energy components 3 between A and B (Atoms, properties IQA in AIMStudio). In that option you could get any IQA information. Furthermore, in the file *sum you have all the IQA information. but always you should use the 5th option to get the intra and inter atomic information.
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