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Questions related to Gaussian
DFT - gaussviev - gaussian09W - HOMO - LUMO
09 February 2021 6,498 5 View
I am doing optimization of a phytochemical but when i submitted the file for calculations it shows error 2070. Can anyone please tell me what does it mean? and what should i do to solve it. I have...
31 January 2021 8,288 1 View
In epidemiology, earthquakes, tokamak disruptions etc., there is possibility of approximations with the sequence of Gaussians and with the appropriate risks ( see my papers in Journal of Fusion...
27 January 2021 5,775 5 View
By considering two single-mode Gaussian states at the input of a beam splitter, it is seen that the entanglement of the output two-mode Gaussian state depends on the difference between the degrees...
23 January 2021 3,779 3 View
I have found quite a lot of information about the so-called "flare" model of the propagation of pollutants that enter the atmosphere from a certain height (pipe height). But I could not find any...
15 January 2021 2,983 0 View
Both Jakes and Gaussian models are used to characterize the power spectral densities of mobile communication channels.
12 January 2021 1,050 3 View
Hi! I'm kind of a beginner with computational chemistry and I\m trying to study the interaction between copper ion and a graphitic carbon nitride quantum dot. the calculation converges with HF but...
03 January 2021 9,451 5 View
In Gausssian, I have tried to reoptimize that structure by freezing the bond which is breaking in excited state during optimization. Before freezing the bond i have already tried scf = xqc and scf...
21 December 2020 8,835 3 View
Hello every body I am using IRC command line to confirm my ts molecule which is obtained from Scan. my problem is that some of my irc files ran abnormally I mean when I open it with gauss view the...
14 December 2020 8,328 5 View
Hello, This questions pertains to comparing peaks from spectra of 2 or more different samples in a fair way through normalizing I know Origin normalizes based on the highest peak however if I...
13 December 2020 722 1 View
I performed an opt calculation on molecule A and got A_opt. I performed a freq calculation on A_opt and got A_opt_freq I performed a polar calculation on A_opt and got A_opt_polar. The A_opt_freq...
10 December 2020 1,532 1 View
I could not find a question related to my problem so I am asking in a new thread. If the question has been asked before please direct me to the concering thread. I have no experience in...
03 December 2020 1,746 5 View
I am a beginner to this particular side of the theoretical analysis of a molecule using Gaussian and GaussView. What do the isovalues mean? What physical significance do they hold? How does one...
01 December 2020 1,995 3 View
I am doing structural optimization of the slab TiO2 (110) - (4x2 supercell) using Gaussian 16 (with PBC appproach) but because the structure is too large (96 atoms/supercell) the input files I...
29 November 2020 4,348 3 View
Dear colleagues and ORCA users May I know which is the equivalent Ahlrichs def2 family basis set for the split valence basis set- 6-311++(d,p) implemented in ORCA4.2? Or else, is 6-311++(d,p)...
28 November 2020 5,081 4 View
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 10,037 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 5,159 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 899 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 9,874 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 4,890 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 3,150 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 971 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 9,034 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 1,068 3 View