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Questions related to Gaussian
For interference limited communication systems where random interference affects the signal at receiver, the denominator of SINR becomes noise (Gaussian) plus interference (non-Gaussian). In such...
30 July 2020 9,500 1 View
Dear Readers, Suppose I have two transition metal complexes coordinated with some organic ligand, and I want to find out which metal centre is more electron-rich in the complexes, then what type...
28 July 2020 3,038 3 View
I want to compare the stability of molecules that have the same number of atoms. I optimized these structures and calculated their vibrational frequencies. Gaussian09 gives a Gaussian Calculation...
19 July 2020 5,561 5 View
Dear researchers I want to run a Gaussian MP2 job. I have defined 6 cores for calculations but after houres it declined to 2 cores with the following warning: Disk-based method using O(N**2)...
10 July 2020 2,192 3 View
I am running a relaxed PES scan of a bond dissociation with Gaussian. Is there anyway to test the stability of the wavefunction (and optimize the wfn) at each step of the geometry optimization? Or...
09 July 2020 9,922 1 View
Hellow All respectable members I would like to know that how to locate conical intersection using ES/TDDFT method in Gaussian 2016 software? what keywords will I use? If anybody help me by...
06 July 2020 4,964 0 View
I am looking for a recommendation for a free XPS fitting software which allows me to create my own peak shape. Most of the free known softwares limited our options with Gaussian, Lorentzian,...
30 June 2020 478 8 View
Treated wastewater contains high salt content which can immensely affect crop growth and soil salinity My question is : What is the impact of irrigation with treated wastewater on soil salinity ?
29 June 2020 2,975 11 View
I am wanting to use the works of Bayesian Portfolio Selection in a Markov Switching Gaussian ... to attempt to construct portfolios that can better capture stylized facts of returns...
17 June 2020 1,631 0 View
Hi guys, I am trying to optimize two semiconducting CNT molecules by using Gaussian 16. My goal is to calculate interaction energy of the two CNTs. The total number of atoms in the system is ~...
11 June 2020 9,523 25 View
Hi, We do time resolved ARPES, which involves a mid-IR pump (6-20 um) and a UV probe (195 nm). I would like to confidently and quickly find t=0 and spatial overlap of these beams inside of a UHV...
08 June 2020 3,313 2 View
Hello everyone, I do calculations on compounds with about 25-30 atoms (hydrogen, carbon, oxygen) and about 110 electrons in a water solvent (SMD solvation model). These are optimizations and...
06 June 2020 7,481 10 View
I am optimizing my molecule with LC-B3LYP method and 6311G(d,p) basis set, but the link dies giving me an error; ''Error termination via Lnk1e in C:\G09W\l301.exe'' I am attaching my output file...
21 May 2020 3,879 1 View
Generating a pair of independent Gaussian random variables with MATLAB (Probability, Statistics, and Random Processes for Electrical Engineering) (a) Histograms for a Gaussian random variable...
16 May 2020 9,570 3 View
I am trying to understand the physical meaning of Wiberg bond indices, how does the value of WBI explain the interaction between any atoms? For example, I have two Ag atoms in one of my structure...
25 April 2020 2,585 4 View
Hi, I have a single crystal .cif file and I want to see the electronic distributions under 1GPa pressure and the corresponding structure. How can I get the optimized structure? Can Gaussian be...
23 April 2020 8,088 3 View
i want to replace corn starch with another raw material to reduce product cost in paper mill industry, so i am searching substitute of corn starch. current average market price for the corn...
09 April 2020 791 0 View
Greetings, In these days i'm trying to optimize the geometry of a polynuclear complex using G09 with B3LYP and 6-31++G(d,p) basis set (commands bellow). But at the end of 7th day of computation, i...
08 April 2020 10,443 4 View
I am trying to do geometry optimization of hydrogen fluoride using a very large basis set (cc-pV6Z). Calculations at the CCSD level take much longer than ate the CCSD(T) one, even though that...
07 April 2020 5,755 1 View
Hello, I am having a problem with structure optimization. My molecule contains a cyclopropane ring structure. (Also other types of rings too.) When calculation ended, this ring is not maintained....
06 April 2020 4,359 4 View
Hello everyone! I want to make in Matlab a spectrogram of a rectangular pulse wave with 25% duty cycle. This pulse looks like in figure 3, and its FFT in figure 1. I have a problem with the...
05 April 2020 1,530 4 View
I have a system with a diradical character. I want to know whether it is triplet diradical or singlet diradical. How we can do that in gaussian?
01 April 2020 7,595 5 View
I have attached an image. Can you kindly explain what does it mean from the delocalization of P-orbital from the LUMO plot? I have made a statement " From the LUMO plot it is seen that the...
31 March 2020 10,164 3 View
Hi everybody Do you have a kind of comprehensive and general list of methods/models to simulate/model forced vibrations? Purpose is modeling kind of anharmonic vibrations (suppose the input is...
26 March 2020 4,792 3 View