how can i get spin density in value and in graph from Gaussian?
I got the following error when trying to do energy optimization using M06-2X method, Restarting incremental Fock formation.Search did not lower the energy significantly.No lower point found --...
11 December 2017 7,787 0 View
I am optimizing the 67 atoms file with the following path opt freq m06/6-31g(d) scrf=(cpcm,solvent=water) nosymm scf=(fermi,xq c,maxconventionalcycles=30) I am getting this error LinEq1: Iter= 0...
06 July 2017 1,770 6 View
I want to calculate The Wiberg bond index values of the M-O bond
07 August 2016 3,436 0 View
I want to know that the relationship is linear or not
05 June 2016 6,796 3 View
Binding energies of metal to ligand
05 June 2016 2,509 2 View
I did PR spin coating on trench structure. I used AZ P4620 PR and the thickness or PR is around 11um. The substrate is Si. And my trench structure depth is 141um(negative way). Even though I...
08 August 2024 2,298 0 View
I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...
07 August 2024 2,283 2 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
I got comment on my FTIR data figure from a reviewer. The reviewer said "FTIR data in Figure should be repeated. there is no bassline." I made Y off set comparison graph of FTIR on OriginLab. Can...
03 August 2024 6,070 3 View
I am currently using CASTEP version 2020. When I want to run optical properties calculations with spin-orbit coupling(SOC), I encounter the following error in a pop-up window before the job gets...
02 August 2024 2,890 0 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
I have used Prussian blue nanoparticles as a redox couple. The PBNPs have been made using only one salt precursor. Also, during scan rate studies, a small oxidation peak can be consistently found...
31 July 2024 9,697 0 View
The entropy measured of molecular graphs plays a crucial rule. The network structures in some cases are very lengthy calculations to handle. Some author avoid to construct table where as most...
30 July 2024 3,126 0 View
