Hi everyone,
I have a frequency log file from gaussian. I see the frequency inside the file. Is it possible to determine the involving atoms which causes the vibration of that particular frequency?
Any suggestion is welcome.
You can use a software such as Avagadro or Gabedit (both are free) to visualise the vibrations from a Gaussian calculation.
See https://avogadro.cc/docs/tutorials/viewing-vibrations/ for example.
Thank you Steven. Can't I get a list from the software in addition to visualizing it.
Hi there, I am running a job of ZnO with some ligands in gaussian 16. After running for 5 minutes the error comes that is SCF has not converged. scf error. If anyone help me out of the problem...
01 January 1970 3,598 6 View
I have seen many literature on MD simulation of ZnO that they have used only lennard-jones or Buckingham potential but not taken any bonded interaction. Could you please explain how the bonded...
01 January 1970 674 2 View
Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...
03 March 2021 9,989 2 View
I have prepared a manuscript in IEEE Latex template, but for some purpose, I need to prepare a word file as well (detailed format is not required). Compared to two column .tex file, one column...
02 March 2021 1,830 3 View
Hello, I am working on a soil project and I found a primary research article that tests how the modification of agricultural soil can cause global warming, using a thermal collector, however I...
02 March 2021 7,161 3 View
I made a vertical section plot with WOA .nc file on ODV, and now I want to plot my stations (csv. file) in it. Does anyone know how to import my points to the section? They are two different...
01 March 2021 3,610 1 View
01 March 2021 1,290 2 View
I've used the "export data" option in Vesta software to convert my unit cell into a cif file however when I use that cif in atomsk it shows error such as "can't read the position of atom 0". If I...
28 February 2021 4,966 3 View
Hi, all! How can we use a hybrid element in Abaqus Dynamic/Explicit for impressible materials? I have not find the choice for explicit element in Abaqus CAE. I am wondering whether it is possible...
25 February 2021 9,936 2 View
25 February 2021 5,713 1 View
Hi I am very new to proteomics analysis. I have got raw files from core facility running thermofisher TMT 16plex 4 hours. I cannot find on maxquant the option TMT16Plex there is only up to 11...
25 February 2021 1,675 3 View
I am using the crystallographic open database and materials project to search for cif file but the exact structure is not mentioned or how can I deduce that the given structure and atomic position...
23 February 2021 6,723 2 View