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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 6,370 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 3,879 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 5,428 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 6,882 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 8,668 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 8,524 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 9,310 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 2,660 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 5,166 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 4,092 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 4,375 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 957 3 View
Hi community! I am looking for air pollution models, functions, open source tools, etc. that simulates the dispersion of emissions with reasonable run times. So simplified dispersion or reduced...
02 August 2021 330 14 View
I have the following B level alerts in cif: Alert level B SYMMS02_ALERT_1_B The unit-cell lengths a and c should be equal for a rhombohedral cell Cell 8.1970 8.1970...
09 July 2021 6,274 0 View
I am using the Gaussian Mixture Model model and Gaussian Model to classify anomaly data. When I am using the raw dataset the f1score and accuracy are relatively less and when I translate (...
03 July 2021 5,848 2 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 1,474 7 View
Dear Friends: What is the best software for analyzing weak interactions on coordination compounds supramolecular to be involved in an article. Please give us some details. Best, Adnan M. Qadir
24 June 2021 5,672 11 View
Which is the best method to find the accuracy of classification by Gaussian Mixture Model?
18 June 2021 3,130 2 View
Is it possible to generate a BET surface analysis table from the data?
08 June 2021 184 4 View
I have built a piece of hardware that produce random samples from a Gaussian distribution. Now that I have the hardware I want to empirically evaluate how random the samples are. I am aware that...
11 May 2021 1,058 8 View
Does the β-cyclodextrin leach out during the pollutant removal from wastewater using β-cyclodextrin based composite materials and how it affects the pollutant removal efficiency? Could anyone...
29 April 2021 8,212 2 View
Hello, I have been setting up a MOKE device and was getting ready to collect data when I found my SI Amplified Detector was not giving any data to a multimeter I have connected. I want to read...
22 April 2021 2,134 1 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 6,531 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 9,457 3 View