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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 7,342 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 3,731 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 9,484 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 2,440 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 7,989 3 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 10,318 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 5,682 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 4,264 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 7,209 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 10,069 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 4,707 3 View
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 8,106 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 3,911 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 7,908 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 5,565 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 8,494 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 2,414 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 7,972 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 4,357 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 4,091 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 2,090 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 8,730 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 3,635 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 4,527 4 View