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Questions related to Gaussian
How can I Retrieve the original image 'A' from its noised version that obtained by adding Gaussian noise, with mean =0 and variance = 0.001, by using the following Matlab code: B =...
10 October 2019 8,707 5 View
I have carried out geometry optimizations and frequency calculations using Gaussian for a number of weak complexes. It has been found that different theories give significantly different minima....
10 October 2019 5,292 3 View
I want to do CASSCF calculations for transition metal dimers (eg. Mn2, Cr2, Cu2). Want to optimize and see the energy. Can anyone send me the input file for gaussian.
10 October 2019 8,813 1 View
I am calculating a value that is computed by dividing the derivative of the cumulative distribution function by the value of the distribution function at that point. It is of the form: 𝐽=𝐹′(𝑥) /...
07 October 2019 8,637 3 View
How we can calculate the pH effect in gaussian?
05 October 2019 5,047 3 View
have a research project on the degradation of different azo dyes This study will be carried out experimentally and theoretically the difficulties that meet for the theoretical part (gaussian...
03 October 2019 807 1 View
Because i'm new to the Gaussian user. Thank you.
09 September 2019 9,327 9 View
Is there any subroutine or functin with the help of which I can incorporate the one center basis set for any molecule to generate the wavefunction? Also how to generate the wavefunction from th...
09 September 2019 8,302 1 View
I am dealing with an AC pulsed signal of 100 mV and 1 KHz frequency. I need to shift that pulse train up to 2 ms. I have already used RC circuit but in that case if I added a phase then the shape...
09 September 2019 4,130 10 View
a computational study of dies alder reaction from gauss view program.
09 September 2019 2,059 2 View
For example, in phenol, how to calculate the bond dissociation enthalpy of each bond using gaussian? What are steps?
09 September 2019 5,344 3 View
We are trying to deconvolute a peak which is formed by two asymmetric peaks, as they do not fit well with gaussian nor lorentzian fitting methods, typical deconvolution by origin it is not...
09 September 2019 9,830 3 View
if one want to generate random numbers from a discrete distribution, will it be from the discrete or continuous uniform distribution? I find only the continuous uniform distribution in MathCad so...
04 September 2019 4,576 2 View
When the drinking water is treated in a water treatment plant, it is dosed with chlorine in order to kill bacteria and keep the water safe in the distribution network. This water is then supplied...
21 August 2019 7,807 3 View
I am trying to perform Ordinary Kriging in QGIS. In QGIS documentation, they have mentioned selection of variogram model is possible but in the software such an option cannot be seen. I am using...
08 August 2019 5,432 5 View
I am trying to find the pi-pi interaction between two phenol rings and am confused on how to go about it. I tried optimizing the geometries with 0° overlap using m062x method, but I obtained...
08 August 2019 7,130 4 View
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 9,489 3 View
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 1,430 4 View
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 630 6 View
This question is related to the generation of the Franck-Condon spectrum.
08 August 2019 6,144 2 View
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 4,047 6 View
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 3,994 7 View
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 9,047 7 View
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 946 22 View