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Questions related to Gaussian
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 5,755 11 View
Which is the best method to find the accuracy of classification by Gaussian Mixture Model?
18 June 2021 3,196 2 View
Does anyone have an idea related to commercial availability of any NIR probe for in vivo detection of ROS?
16 June 2021 1,243 4 View
Is it possible to generate a BET surface analysis table from the data?
08 June 2021 243 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 1,115 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 8,274 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 2,182 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 6,614 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 9,637 3 View
DFT - gaussviev - gaussian09W - HOMO - LUMO
09 February 2021 6,540 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 8,338 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 5,843 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 3,847 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 3,029 0 View
Both Jakes and Gaussian models are used to characterize the power spectral densities of mobile communication channels.
12 January 2021 1,087 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 9,537 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 8,909 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 8,365 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 792 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 1,598 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 1,808 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 2,065 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 4,381 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 5,132 4 View