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Questions related to Gaussian
Hello, I'm a very new user of Gaussian 16. So, I started doing optimization and frequency of MIL-53(Fe) [construct with 3 atoms Fe and 4 bdc linker] cluster model using MN15L/genecp. The...
17 July 2023 921 4 View
The upper level energies (the abscissas of the Saha-Boltzmann plot) have been modified by adding to them the ionization energy of the lower ionization stages, that is, the energy scale begins in...
08 July 2023 7,543 2 View
In how many ways can we analyze data in a Phenomenological inquiry ? Can we go for descriptive Analysis of data ?
22 June 2023 1,725 2 View
how the output power or efficiency of OPO depends upon the modulation frequency/modulation depth or pulse width applied to electro-optic modulator?
31 May 2023 8,487 2 View
If We write a Background Study , Should we write an introduction of a reserach paper also ?
30 May 2023 727 2 View
pectin, amide pectin
21 May 2023 3,589 2 View
Integration of immigrant students in Finland
22 March 2023 3,117 1 View
I wrote my innitail proposal on the Data quality and data cleaning in big data but I will like to incorporate machine learning in it. I would appreciate your suggestions on a suitable topics that...
08 February 2023 9,264 1 View
I plan to write the scheduler in MATLAB. It could be something like Weighted Rate Scheduler, or a Weighted Round Robin scheduler. This will use network measurements such as SINR from NetSim, and...
02 February 2023 4,373 5 View
I want to create a wireless ad-hoc network in NetSim where each device has a fixed radio range, say 500m. All receivers within this 500m of a transmitter should be able to decode the signal while...
16 January 2023 7,739 2 View
hi i found an article that describe predictors as Unadjusted Beta (SE), is it same as odd ratio? could we calculate sample size base on Unadjusted Beta (SE)? thanks a lot
08 January 2023 6,678 1 View
La pandémie de COVID-19 a changé la face du monde et transformé nos vies à jamais. La technologie n'a pas failli face à cette transformation. Heureusement La pandémie a stimulé l'innovation...
24 December 2022 639 2 View
Dear Colleagues, which software is in your experience most suitable for analysing semi-structured interviews? Can you give examples of articles where such data were analysed and results...
15 December 2022 9,836 4 View
I need to know the formula of the Gaussian Beam used by the software CST studio, so that I can identify the problem. Thank you in advance.
29 September 2022 3,527 0 View
I am trying to simulate a butt-welding for the fusion of two HDPE pipes. I have modeled the pipes in the ABAQUS. I have also created a heat transfer step in which the heat from the heating plate...
21 September 2022 8,142 0 View
How to draw a scaled potential energy surface? Powerpoint does not give a proper one. I know about 2 programmes which can do that - (i) PES Viewer and (ii) Mecha SVG. Does anyone know any better...
31 August 2022 8,713 0 View
Hello everyone. What are the free available forcefield fitting softwares/tools, which go along well with ORCA? I have done the quantum level calculations with Orca, now I need to fit the...
27 July 2022 2,332 3 View
Can it be published in Physical Chemistry Chemical Physics completely free of charge?
11 July 2022 2,065 8 View
For applications in visible and NIR ranges.
12 May 2022 5,843 5 View
Dear esteemed Researchers and scholars I am working on a project on thermo-electric properties of SnSb. which occupation should i use for scf, nscf, dos, bands calculations? Suppose if smearing is...
16 February 2022 7,772 2 View
Hi, I am running some transition state calculations in Gaussian on a moderate system (~50 atoms including 1 d-shell metal). For this, my method includes: #p opt=(calcall,ts,noeigen)...
08 February 2022 3,172 5 View
Hi all. I'm trying to calculate a relaxed potential energy surface using Gaussian 16 software. However, since I cannot approach the PC installed Gaussview for a while, I need different software to...
03 February 2022 4,450 3 View
I'd like to create a plume dispersion of Toluene-2,4-diisocyanate pollutant from a point source. What is the maximum distance that a pollutant of Toluene-2,4-diisocyanate pollutant with an...
19 January 2022 505 4 View
Dear colleagues, Do you know any software (free would be the best!) to plot first-order simulated NMR spectra (including chemical shift, coupling constants, splitting pattern and...
19 January 2022 7,899 2 View