iOpenShell » Q-Chem specific questions » Plotting Dyson Orbitals in IQMol

Plotting Dyson Orbitals in IQMol

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Member
Registered: Mar 2018
Posts: 2
Hi all,

I'm trying to plot dyson orbitals from an EOM-IP calculation from QChem4.4 using IQMol 2.1. When I open an .FChk file in IQMol there's no mention of an explicit dyson orbital to plot, just the usual alpha/beta etc.

Is there something specific I need to add to my QChem input? Other than CC_DO_DYSON and GUI=2.
Or do I just need to update our QChem version?

(Apologies if this is better suited to the IQMol forum - it appeared to be down for me just now).

Thanks in advance
Member
Registered: May 2016
Posts: 7
Hi bounty,

You should be able to plot the orbitals using cube files. You need "IANLTY = 200" in your $&GIwP|Y\wbrem input and then to add a $&GIwP|Y\wbplots section like this:
$&GIwP|Y\wbplots
comment
10 -2 2
10 -2 2
10 -2 2
0 0 0 0
$&GIwP|Y\wbplots

The grid size needs to be adjusted depending on system size. See Q-Chem manual for more information.

Recent versions of IQmol should be able to visualize the cube files.
Member
Registered: Mar 2018
Posts: 2
Thank you for your reply.

I've managed to do the IANLTY/$&GIwP|Y\wbplots thing successfully to create .cube files. (In case it helps anyone, the plots are saved in the scratch folder of the calculation). I can't get IQMol to open the files but I have other software that can.

I'm happy with this method for now but when working with others, it would be nice to have the nice IQMol interface for the checkpoint file.

Additionally, this would probably label the plots appropriately (dyson left/right) as opposed to the IANLTY/$&GIwP|Y\wbplots method that just gives me mo.1.cube, mo.2.cube, etc. with no obvious labelling. Or perhaps I'm missing something?
Member
Registered: May 2016
Posts: 7
Hi bounty, glad that worked!

I'm surprised IQmol is not working. in my case, IQmol (I'm trying v. 2.8.0) can read and visualize the cube files just fine. But I usually use VMD myself :).

I agree it would be convenient to label the files more clearly, but right now this information is in the Q-Chem manual. The order is 1_lr, 1_rl, 2_lr, 2_rl, etc.

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