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Questions related to Gaussian
I have the following fluorescence results data attached. Where the first column is the x-axis which corresponds to the energy (eV) of the wavelength and the second column is the counts/second...
15 September 2021 6,345 3 View
I want to model uniform donor type defects in the material throughout the bandgap in Silvaco. There are some examples for Gaussian and exponential defects in the Atlas manual, but I couldn't find...
15 September 2021 3,860 4 View
I want to optimize the twisted-pyramidalized and ethylidene-like structure of ethene using Density functional theory (DFT) in Gaussian09. I don,t know how to optimize this kind of structure using...
11 September 2021 5,396 4 View
I am trying to calculate the UV-Vis spectra for a molecule using ORCA 4.1.3. I am using def2-TZVP basis set for the calculation, with the ground-state spin and charge being singlet and zero...
10 September 2021 6,830 1 View
We calculated Hirshfeld charges at DFT/B3LYP level using Gaussian 09 software but will like to know if the program can generate Hirshfeld surface. Thanks.
09 September 2021 8,627 4 View
Dear friends, My research topic is "Dye degradation or colour removal using constructed wetland technology (a biological treatment system)". I am using a reactive azo dye (Reactive Yellow 145,...
09 September 2021 8,507 1 View
I would like to use Gaussian to calculate heats and free energies of solutions for organic compounds dissolved in phenyloctane using the SCRF(SMD) method. What properties do I need to have and...
06 September 2021 9,280 3 View
Hi.! I want to calculate EET to a molecule in vacumm and under an electric field in the x-axis of 0.05V.A-1. I have tried the following keywords: #p td=nstates=10 cam-b3lyp 6-31g** Charge...
01 September 2021 2,641 0 View
I have an AOM (ATM-801A2) with a deflection driver (DE-1101). I wanted to create a Gaussian pulse for an ECDL laser using this. The driver I have consist only a FM input option beside the RF...
23 August 2021 5,144 3 View
I have a real-time velocity measurement data set in a excel (.xlsx) file. I want to add the Gaussian noise signal with zero-mean in this real-time data to create two set of pseudo measurements....
18 August 2021 4,077 3 View
My route section: #p CASSCF(8,5)/6-311+G(2d,p) SCF=(MaxCycles=1000) opt=conical Error message: Operation on file out of range. FileIO: IOper= 1 IFilNo(1)= -2136 Len= 15 IPos=...
15 August 2021 4,347 2 View
Question for statisticians. I have process that obtains a specific property of a point in a two-dimensional space, if I calculated it in the whole plane it would give values as in the attached...
09 August 2021 916 3 View
I have studied the photodegradation of MO dye by using ZnO as a catalyst and then investigate its catalysis performance based on the degradation efficiency values. Is the degradation efficiency...
27 June 2021 1,449 7 View
Which is the best method to find the accuracy of classification by Gaussian Mixture Model?
18 June 2021 3,106 2 View
Can anyone please share a sample input file or a script for running Gaussian 16 using GPUs? I have tried running this test, which completed successfully: %Mem=24GB %Chk=water %CPU=0-25...
30 March 2021 6,488 0 View
Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...
18 February 2021 9,372 3 View
DFT - gaussviev - gaussian09W - HOMO - LUMO
09 February 2021 6,232 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 8,114 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 5,579 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 3,654 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 2,941 0 View
Both Jakes and Gaussian models are used to characterize the power spectral densities of mobile communication channels.
12 January 2021 931 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 9,232 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 8,665 3 View