Hola Francisca!

No judgement here LOL I don’t see why not. If you have the latest G16 revision you might try with EmpiricalDispersion=GD3, but you can also go to Grimme’s webpage, load your file, select method = HF, and get the empirical dispersion added to your molecule (http://wwwtc.thch.uni-bonn.de/); not really useful for a benchmark, I know but is worth knowing it.

I hope this helps!

]]>It’s for a benchmark, don’t judge me 😉 ]]>

I came here from a former question about calculating the orbitals of excited states (https://www.researchgate.net/post/How-can-I-calculate-the-natural-transition-orbitals-analysis-NTO-and-visualize-it). I followed the input “#p B3LYP/6-31G(d,p) Geom=AllCheck Guess=(Read,Only) Density=(Check,Transition=N)”, as well as “% oldchk” and “% chk”. However, it still can’t solve the “This type of calculation cannot be archived” problem.

When I did not add “% oldchk”, the .log file wrote “This type of calculation cannot be archived”.

When I added the “% oldchk”, the .log file indicated that it just copyed the information in old chk file to the new one.

I used the following input: #p opt=calcfc freq um06l/gen guess=read scf=xqc for finding the optimized structure from the already optimized wavefunction of the stability calculation at the same multiplicity. While I got the following termination: Symmetry not used in FoFCou.

Anyone can help me with this calculation? All the previous discussions about this error were a little far from my input method.

Regards

Karam

I am doing some calculation with the presence of background charges in Gaussian16. I was wondering if there is any way to visualize the background charges? That way I could be sure that I put them in the right coordinates.

Nishat

]]>Hi,

can you give me idea about NQR analysis ( how to perform it on gaussian 16 and how to evaluate its .log file)? ]]>

Hello Sir,

I am interested in simulating fluorescence spectra, I have followed the steps given Guassian SCRF page. I got the emission energy, from that emission wavelength. But I need to calculate the band shape of emission spectra with percentage transition probabilities i,e., LUMO-HOMO (%).

Thanks in advance

]]>Dear Abisha.W Wilson,

The way of generating .wfn file by several popular quantum chemistry codes has been detailedly described at the beginning of Chapter 4 of Multiwfn manual, which is available at http://sobereva.com/multiwfn, please have a check.

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