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Questions related from Hoàng Minh
Hello all, I want to calculate fragment charge from a complex after optimize its structure. Is there any software that could do that? Thanks in advance
19 April 2024 1,464 1 View
I am interested in calculating radiative lifetime of conjugated polymers through quantum chemistry. There are some articles talking about this idea (listed below). However, I find it a bit hard to...
12 January 2024 5,428 3 View
I am attempting to identify Eg from both theoretical and experimental studies. In UV-Vis method, I calculate the Eg through lambda onset. However, in TD-DFT method, the Eg is picked as the 1st...
08 January 2024 2,171 1 View
Hi everyone, I am studying on conjugated polymers as chemical sensors. However, the mechanism for my case have not been identified yet. Are there any methods to figure out the mechanism of...
04 January 2024 5,946 0 View
Hi all, I have a project to calculate noncovalent bonding interaction. I want to identify if there are any INTRAmolecular interactions in my compound. I was using NCI from Multiwfn to perform it;...
06 December 2023 2,149 5 View
I have read some topic about counterpoise on RG. And I have 2 question 1. Is counterpoise with optimization actually meaningless since on Gaussian website has mentioned opt with counterpoise? 2....
16 October 2023 7,564 1 View
Hi everyone, I want to conduct some computational study about interactions between function groups on polymer chains like the image below. I have read some articles that they use MM and MD....
27 September 2023 5,213 0 View
I have read 1 article and they said: 1. "frequency analysis calculations to be minima or transition states." 2. "using the gas phase ... harmonic frequencies." What are those calculation in...
21 September 2023 5,717 1 View
I want to determine if there are acid-base reaction or just hydrogen bond interaction between 2 organic molecules by Gaussian software. Can anyone help me on this problem? Thank you in advance.
02 September 2023 870 2 View
Hi everyone, I want to do some TD-DFT calculations for conjugated polymers. I have some questions about how to set up it in Gaussian 09 1. Can I perform TD-DFT calculations without any solvent ?...
25 July 2023 9,303 3 View
Hi everyone. I'm working on DFT studies for conjugated polymers. Currently, I'm using 6-31G(d,p) basis set for calculating HOMO-LUMO. Would 6-31G(d,p) is good enough basis set for conjugated...
15 May 2023 5,522 1 View
