I'm trying to optimize a complex molecule (C32H41N5O9) (a textile dye molecule bonded to bio-polymer).
Should I use SCF key word for the optimization or not. If I should use the SCF key word what should I used?
I'm trying to dissolve silica gel (use for Chromatography) using solvents or mixture of solvents. My main intention dissolve silica gel and incorporate the biosorbent. and evaporate the solvent,...
04 May 2014 7,776 4 View
I am interested to know the behavior of dyes toward light. Specifically, Blue dyes re-emit the spectrum, especially from the green zone (known as principal in LED lamps, and blue dyes are known...
05 August 2024 3,290 1 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
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
Recently I have submitted an article regarding MB dye degradation by ZnO nanoparticle. I received a suggestion to include the discussion on the effect of pH. I want to know what is the impact of...
19 July 2024 4,868 1 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View
These fungal slides are isolated from cultured Bread mold on PDA media and smear is treated with Lacto phenol Blue dye ..
13 July 2024 9,701 1 View
I have ftir from gaussian output file.where ir aand raman are given. However in many research articles value of ir and raman are classified into two portion. Please anyone knows suggest me to how...
11 July 2024 2,498 1 View
I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords...
08 July 2024 7,551 1 View