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Questions related to Gaussian
Thank you for your help. I get the following error message constantly. Attempt to create subfile not contained in parent. FileIO: IOper=28 IFilNo(1)=-19997 Len= 146689 IPos= 258064 Q=...
24 March 2020 8,050 4 View
I do not have Gaussian at home and for unforeseen circumstances I cannot get to a computer to visualize my NMR spectra. Where do I find this data in my log file for proton NMR?
18 March 2020 3,789 1 View
PCA seems to claim its ability to reduce noise. I wonder what kind of noise can PCA handle, does the noise have to be Gaussian white? Will the denoising performance of PCA algorithms deteriorate...
12 March 2020 7,843 1 View
Is it wise to use two different gaussians for two CVs during QM/MM metadynamics simulations?. Example for 0.5kcal/mol Gaussian height, For CV1 width is 0.3 and CV2 is 0.15. Where both CVs address...
11 March 2020 5,458 3 View
I have calculated the energies of a particular system at the B3LYP/cc-pVTZ level of theory and would like now to extrapolate to the CBS limit using the CCSD(T) function. Can someone guide me on...
09 March 2020 8,385 4 View
Hi, all My question is how to simulate the beam propagation from the fiber output. For example, a Gaussian beam is coupled into a single mode fiber and multimode fiber, respectively. In the fiber...
09 March 2020 2,368 2 View
I'm doing simulations with two different molecules, but it always ends up falling into the same problem, it seems that the Gaussian doesn't balance the molecules when I calculate the cation and...
04 March 2020 7,872 2 View
Estou fazendo simulações com duas moléculas distintas, mas acaba sempre caindo no mesmo problema, parece que o gaussian não equilibra as moléculas quando calculo o cation e o anion. Quando calulo...
04 March 2020 4,269 1 View
We are giving a single value of bandwidth frequency, in the applied random signal. What does that bandwidth mean? It specifies zero to that frequency range or not.
29 February 2020 4,010 3 View
Hi all Greetings. I have calculated the fermi energy of material from HOMO-LUMO levels obtained from gaussian results. HOMO (eV) LUMO (eV) ENERGY GAP (eV) FERMI ENERGY...
24 February 2020 1,970 4 View
Hello community, I will possibly need to simulate a cylindrical beam with ray optics. All optical surfaces are normal to optical axis, so it is going to be a simple astigmatic beam. While it is...
19 February 2020 8,674 2 View
Dear all, I would like to generate a wave function file (.wfn) using Gaussian 09W. I have added output=wfn in route section, and at the end of the molecular coordinate section i leaved blank...
18 February 2020 3,563 4 View
I want to find a correct charge distribution of amines . I found that solvation model (SM8) has correct charge distribution .how can I use this solvation model in gaussview and gaussian ?
11 February 2020 4,433 4 View
I am optimizing a doublet species on Gaussian using ROm06L. The optimization converges quickly, but the frequency calculation seems to perform many SCF calculations, which I never observed with...
10 February 2020 2,306 2 View
GaussView is a molecular structure designer software to help you prepare input for submission to Gaussian and to examine graphically the output that Gaussian produces
09 February 2020 2,311 4 View
I have been trying to optimize a structure utilizing the ONIOM method of optimization with high level ground state MP2 6-31G d,p and low level ground state 3-21 settings. However, the optimized...
09 February 2020 2,677 2 View
I want to calculate the optimised structure for a diradical in the ground state using B3lyp, how would the input for it look like interns of the method like restrictEd or unrestricted, and the...
03 February 2020 331 3 View
Good day everyone, I have collected few numeric data from Gaussian output, but may I know the error value for Gaussian data? Is that standard or I should calculate it depend on my data?
31 January 2020 6,152 3 View
I measure pulses on some background and my measurment system has an analog band-pass filter. I usually still have to do extra band-pass filtering digitally afterwards in order to remove the...
30 January 2020 3,582 4 View
Consider wind speed for wind power and solar radiance for solar power. Is it possible to consider intermittency of mentioned sources using normally ( Gaussian ) distributed random numbers in which...
30 January 2020 5,838 3 View
I am using Gaussian for theoretical calculation and I have already use LANL2DZ and MHF28 successfully. I would like to know if you have any other basis set that you can suggest such that I can...
28 January 2020 8,532 5 View
I would like to run a CISD calculation (Gaussian 16) for the triplet excited state, starting from a HF reference determinant of a closed-shell structure. In a CIS calculation I can include the...
24 January 2020 8,300 3 View
I want to make a spectral correction curve of my light source to resemble the Gaussian spectrum. This literature said, ".. The dashed curve is a Gaussian fit with a center wavelength of 833 nm...
21 January 2020 9,073 2 View
I optimized the structure of methylene blue with b3lyp/6-31+g(d,p) but I am facing the error which is Convergence failure -- run terminated. Thanks.
08 January 2020 1,302 3 View