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Questions related to Gaussian
I have got a problem with launching the Gaussian program after the installation of Gaussianview 5.0.9 software. When launching the application, it gives a warning message, ''failed to locate main...
27 November 2020 10,089 4 View
I try to form zero zinc nanoparticles, Due to Zinc is so reactive so its form a passive layer of Zinc oxide over Zinc particle .Now i want to know is zinc oxide it self work as a reductive medium...
18 November 2020 5,169 2 View
Dear colleagues, I would like to ask you for help. I have been trying to calculate the energy of a binuclear Cr(II) organometallic complex, where the Cr(II) atoms are connected via hydride...
09 November 2020 918 2 View
I am trying to do frequency calculation after optimization calculations using mixed basis set for lanthanides SDD and 6-311++G(d,p) for other atoms with %mem=2GB. The error shows: Not enough...
22 October 2020 9,896 3 View
I would like to ask what is the proper way to use this Gaussian composite method for high-accurate energy calculation? i read about this method but i don´t know how to apply it.i want to...
20 October 2020 4,905 3 View
I have 3 data sets and all three have 3 different prior information about the parameter 'theta'. Data 1(D1): Prior1(theta) = Gaussian(mean =1e-5,variance=0.5e-5) Data 2(D2): Prior2(theta) =...
07 October 2020 3,159 3 View
I am trying to do an opt+freq calculation with DFT using b3lyp/6-311g(2d,p) in order to calculate the HOMO/LUMO energies on the molecule shown below; a napthalene diimide (NDI) and two...
05 October 2020 987 4 View
Dears, what is the best way to add any kind of noise (not only Gaussian noise) to 2D signal (image) for a given SNR? Do you know a good code in Matlab?
01 October 2020 9,046 2 View
I optimized the structure of Pd Acetate Trimer using HF/STO-3G and the B3LYP/LANL2DZ without any solvent. The optimization was successful without any negative frequency. Then I added solvent...
29 September 2020 1,087 3 View
We analyse oligonucletide using Ion-pair reversed phase chromatography. The mobile phase A is composed of triethylamine (TEA), hexafluoroisopropanol (HFIP), water. And the mobile phase B is the...
28 September 2020 4,466 3 View
I would like to know if Gabedit uses the GaussView algorithm for plotting UV-Vis spectra from excited states calculations output files that is shown in https://gaussian.com/uvvisplot/, or if...
24 September 2020 9,668 3 View
I have performed a transition state calculation. I am successful in optimizing it in gaussian at 6-31G(d,p). i tried to optimize it at 6-31+G(d,p) but it failed. what do you suggest should be...
23 September 2020 8,317 4 View
I got cells from different donors (n=5 minimum; n=12 maximum) and then those cells were cultured under four different conditions (A, B, C, D). I want to compare if there is any difference between...
22 September 2020 9,055 2 View
Hi I was doing NBO calculation using GEN basis in gaussian. I got an error like Wanted an integer as input. Found a string as input. NI...
19 September 2020 7,599 2 View
I have a very big molecule and I want to optimize the molecule with two dihedral angles being optimized within a certain range. I am using opt=modredundant method in Gaussian 16, Revision...
17 September 2020 4,964 3 View
I was drawing one structure in Gaussian 09 and optimizing it by the PM6 method. But my link died after a few minutes. I have checked the Output Text file and it said "Delta-x Convergence NOT Met"....
16 September 2020 10,151 4 View
opt freq gaussian calculation is performed, I got normal termination , however, the structure has nottotaly converged. because I had no convergence in Maximum Displacement! how can I solve this...
07 September 2020 4,595 3 View
In case of running any large calculation, sometimes the job is interrupted due to power supply failure or many other reasons. Is there any way for restarting the job where it was stopped earlier?...
31 August 2020 9,757 2 View
When the single crystals of complex are not formed, how we can obtain cartesian coordinates for Gaussian calculations? We want to predict kind of interaction or coordination of manganese to amino...
19 August 2020 8,369 3 View
I have stimulated macrophages to become pro-inflammatory (M1) and anti-inflammatory (M2) and I have unstimulated control group that was treated with with vehicle, PBS (M0). I would like to compare...
17 August 2020 9,878 4 View
Dear all, I need some suggestions. I want to calculate the energy landscape (energy barrier) for 360-degree rotation of the phenanthrene group (phenanthrene-2,7-dicarboxylic acid) with respect to...
07 August 2020 5,193 1 View
With a mean life time of E-25s for the W an Z bosons and E-22s (predicted) for the Higgs boson nobody has directly observed these particles why these particles are not categorized as virtual...
02 August 2020 8,924 16 View
In Gaussian program, I calculated formaldehyde using "opt+frq". In the results, I can see the bond length and so on, except bond angles. How can I see the bond angles in that program? Thank you...
31 July 2020 7,491 3 View
Hi everybody, I'm quite new in this kind of studies, my question is the following. I have a certain sample data set characterized by mean, standard deviation, standard deviation of the mean and...
31 July 2020 7,692 5 View