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Questions related to Gaussian
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 8,518 3 View
How we can calculate the pH effect in gaussian?
05 October 2019 4,936 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 694 1 View
Because i'm new to the Gaussian user. Thank you.
09 September 2019 9,249 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 8,229 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 4,056 10 View
a computational study of dies alder reaction from gauss view program.
09 September 2019 1,922 2 View
For example, in phenol, how to calculate the bond dissociation enthalpy of each bond using gaussian? What are steps?
09 September 2019 5,043 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 9,724 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 5,334 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 7,048 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 9,369 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 1,357 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 474 6 View
This question is related to the generation of the Franck-Condon spectrum.
08 August 2019 6,054 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 3,910 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 3,878 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 8,882 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 861 22 View
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 2,438 3 View
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 1,544 6 View
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 4,692 4 View
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 1,990 2 View
04 July 2019 9,073 5 View