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Questions related to Gaussian

Is there any difference in the calculated energies resulted from ORCA and other softwares like Gaussian, GAMESS and so on?

I am an ORCA User, Thank you for guiding me through the following question; Is there any difference in the calculated energies resulted from ORCA and other softwares like Gaussian, GAMESS and so...

08 August 2019 9,391 3 View

How to handle balance of cluster members in unsupervised clustering?

I have large data (more 200K with more 30 feature). I try clusteirng model as K-means, Gaussian Mixture, Agglomerative hierarchical clustering. Overall, all give same result. I use under 25K...

08 August 2019 1,367 4 View

How to calculate S1 and S2 excited states from ground state S0 of Gaussian result?

I'm studying about azobenzene. The S1(nπ*) and S2(ππ*) are important in transition from trans to cis and vice versa. And, I'm looking for a way to get S1 and S2 excited states from simple...

08 August 2019 494 6 View

Any advice on how to make the overlap integral between the vibrational ground states of the initial and final states "high" in a Gaussian calculation?

This question is related to the generation of the Franck-Condon spectrum.

08 August 2019 6,067 2 View

What are the methods to perform probabilistic clustering for non-normal multivariate data ?

I have a small multivariate data ( < 10,000 records) with none of the variable following normal distribution (mix of right-skewed and left-skewed variables). As Gaussian Mixture Model is not...

07 July 2019 3,924 6 View

How to determine the expression of Gaussian distribution model of a composite function ?

Assume there exist a function Y=f(X) and a function Z=g(Y). The conditions are that we know the Gaussian distribution expression of probability density function regarding the variable vector X in...

07 July 2019 3,894 7 View

Bader Charge Analysis in Gaussian Program Package?

Hey! I am looking for any program package which can read output of Gaussian program package and can perform Bader Charge analysis. If anyone has any idea about this, please share. Your...

07 July 2019 8,909 7 View

Can anyone help me to find a suitable basis set for energy calculation of Iodine molecule?

I am trying to compute UV/Vis absorption spectrum for Iodine using Gaussian 09.I use DFT/b3lyp/dgdzvp basis set for this computation and get an absorption peak at about 178 nm which is far appart...

07 July 2019 879 22 View

Is nitrogen hybridization with MMFF94 reliable for small molecules previous to Gaussian?

Dear fellows, I am minimizing with MM a set of structures before QM (Gaussian) calculations. Some of those contain an indoline ring (reduced indole on the 5 membered ring part). Thus the nitrogen...

07 July 2019 2,452 3 View

How to get anharmonicity constant value from gaussian? Also what theory is encoded in software to calculate anharmonic frequencies?

I have done anharmonic frequency calculations in Gaussian09.(for acetone). At the end of the output file I can see the anharmonic frequencies. I do not see anharmonicity constant value(for...

07 July 2019 1,563 6 View

Is it efficient to restart a single point energy calculation in Gaussian 16?

I heard from someone that it cannot be done. However, from gaussian's website, it can be. When I tried to make a restart, it proceeded too slow.

07 July 2019 4,702 4 View

How to calculate the tensor magnitude of second hyperpolarizability (γ) obtained with Gaussian?

Hi, I have been working calculating the non linear optical properties of several molecules with Gaussian ('09, revision C), and in the outputs I have some values that represent the non linear...

07 July 2019 1,997 2 View

What are the methods to perform probabilistic clustering for non-normal multivariate data ?

I have a small multivariate data ( < 10,000 records) with none of the variable following normal distribution (mix of right-skewed and left-skewed variables). As Gaussian Mixture Model is not...

04 July 2019 9,094 5 View

Can we make an artificial surface water with known BOD quality? Is there any recipe for that?

I am an engineering student with a thesis about plastic waste behaviour in a certain conditions of surface water. I am now attempt to make an artificial surface water with the certain amount of...

12 June 2019 6,336 7 View

Calculating Overlap potentials in Gaussian?

All, I wish to calculate the donor acceptor interaction parameter for my systems containing an organometallic molecule in complexation with a cation. For that, I need the molecular overlap...

06 June 2019 7,312 1 View

How can we calculate ionization potential from DFT using gaussian?

what is the difference between vertical ionization potential and adiabatic ionization potential and how can we calculate it by gaussian?

06 June 2019 8,966 2 View

how am I going to find the reorganization energies (λh and λe) and E00 electronic vertical transition energy corresponding to the λmax in Gaussian ??

you can explain that to me

06 June 2019 194 1 View

Is there a way to visualize 3 centered nbo with gaussian 3?

Hello everybody! When I run a nbo calculation with gaussian 3, with 3-centered bond option, pop=(savenbo, nboread) and fchk, I get an error, which as observed, occurs every time I use the...

06 June 2019 6,342 2 View

What are the methods that can be used study adsorption by using Gaussian.?

Dear sir/ madam I am studying about filtration of pesticides. how can I study the adsorption pesticides to the filtering medium using DFT in Gaussian 09. I have already tired using homo lumu...

06 June 2019 3,937 2 View

How do I move large groups of non-bonded atoms in Gaussian?

This is a fairly simple question but I can't find the answer anywhere else online. If have a group of molecules which are not bonded, how do I move the entire group without explicitly adding...

06 June 2019 3,744 4 View

Why have the linear model and the Gaussian assumptions been so effective approximations?

Signal processing tools are mostly based on the linear model, Gaussian statistics and stationary assumptions, While the world is nonstationary, non Gaussian and nonlinear. Why have the linear...

06 June 2019 9,109 3 View

Do you know how to fix/freeze distance between two molecules using Gaussview?

Hello, I am trying to study the effect of distance between molecules to the Raman spectra. For example, I want to fix the distance between carbonyl oxygen of benzoic acid to one H of water to see...

06 June 2019 4,073 4 View

Is it possible to optimize a structure using one level of theory and calculate energy values in different level of theory and basis set(Gaussian) ?

Really appreciated if any one can add some insight on this question I have. I want to optimize organic molecule using m062x level of theory and calculate energy values of that optimized structure...

06 June 2019 594 4 View

Why the theoretical values (vibrational and NMR ) obtained through Gaussian is greater than experimental values?

Why the theoretical values (vibrational and NMR ) obtained through Gaussian is higher than experimental values? NMR was computed using GIAO technique and vibrations were calculated using B3LYP...

06 June 2019 8,633 5 View

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