Gaussian

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Can someone help me figure out a Gaussian 16 Error I am getting? " Attempt to create subfile not contained in parent"?

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 8,166 4 View

Where to find the NMR data from a log file instead of using Gaussian?

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 4,006 1 View

When PCA is used to reduce noise, does it require that the noise is gaussian white?

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 7,996 1 View

Two different gaussian width in QM/MM Metadynamics?

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 5,647 3 View

How to perform the CBS limit calculation using the CCSD(T) function ?

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 8,577 4 View

How to simulate the beam propagation from the fiber output?

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 2,476 2 View

What is the header of the Gaussian input file for calculating two distinct molecules?

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 8,048 2 View

Qual o cabeçalho do arquivo de entrada do gaussian para calcular duas moléculas distintas ?

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 4,422 1 View

Problem in finding bandwidth range of applied random signal (white noise of Gaussian noise)in function generator Agilent 33500B Series Waveform gen..?

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 4,166 3 View

What is fermi energy of the material?

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 2,211 4 View

Is it normal that my microbial fuel cell isn’t yet generating current?

I have set up a dual chambered, H-type microbial fuel cell wait a nation 117 PEM. each chamber contains 100mL of wastewater/ catholyte. I made my set up 8 days ago, and I’m not getting any...

20 February 2020 2,736 4 View

What is the wavefront shape of a simple astigmatic Gaussian beam?

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 8,792 2 View

Generated the wave function file (.wfn) using Gaussian 09W ?

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 3,713 4 View

Where is solvation model (SM8) in gaussian ?

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 4,612 4 View

Why do frequency calculations with Restricted Open Shell DFT methods produce multiple SCF calculations?

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 2,457 2 View

Can anyone help me, how to draw 2D structure like nanosheet using Gauss view 5.0?

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 2,445 4 View

Gaussian Optimization Resulting in Unexpected Bend in Structure?

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 2,854 2 View

How do you use the nernst equation to calculate thetheoretical cell voltage of a microbial fuel cell?

Which redox reaction would you use to obtain values you'd plug into the equation. I am using food processing wastewater.

09 February 2020 3,135 0 View

Looking for collaborator - Will someone be able to solve three dimensional differential equation ?

I'm lokking for someone who will be able to solve following equation. f(x1,x2,x3,t) = A integral ((x1',x2',x3',t)/r)dx1',dx2,dx3' Where x1,x2,x3 - 3 – dimensions, might be regarded as a...

04 February 2020 8,702 0 View

How would an input for a diradical be in gaussian g09?

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 492 3 View

What is the error value for Gaussian numeric data?

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 6,272 3 View

How to analytically describe a band pass filter Gaussian pulse?

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 3,771 4 View

Is it possible to consider intermittency of renewable energy sources by using normally (Gaussian) distributed random numbers ?

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 6,006 3 View

What basis set for Ruthenium Compounds to you use?

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 8,702 5 View

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