How to optimise the singlet and triplet forms
I need a method to determine RS in rum
20 September 2016 6,639 2 View
Determination of COD using Hach semimicro method
29 May 2016 7,019 4 View
To whom it may concern, I'm working on optimizing the molecule using gaussian 16. However, it is suffering from the problem of convergence failure. I attempted optimization several times, but...
30 May 2024 6,373 3 View
I am optimizing a small organic molecule in a triplet second excited state using TD-DFT in ORCA 5.0. It is giving error termination in SCF gradient. How to get rid of it? Check the error below....
30 April 2024 6,806 6 View
Hello, I am a grad student working on a project on the photisomerization of 2'-hydroxychalcone. I was instructed to create a PES surface for the triplet state. My first attempt did not produce...
21 March 2024 3,585 1 View
Hello all, I hope someone here can help me with some TD-DFT calculations. I am trying to calculate the excited state optimised structures and energies of some Germanium compounds. Firstly, I run...
20 December 2023 4,593 2 View
Considering the molecular complex, we can discuss photoluminescence dynamics with energy level argument. There, triplet states have longer decay constant comparing with singlet one. We can design...
17 December 2023 4,123 1 View
The triplet energy stands as a crucial factor in adjusting the emission of TADF compounds. Discovering how to measure and calculate it using simple techniques is essential.
03 December 2023 6,677 1 View
For Fe (Singlet, Triplet, Quintet) and Co (Doublet, Quartet), what is the correct energy order between Fe and Co's spin states in Gaussian after geometry optimization by UDFT?
04 September 2023 8,285 0 View
Dear all, I think that usually wound healing assay are made in 12- or 24-well plates. However, I need to test different drugs in triplets as single treatments and some of them in...
23 August 2023 1,311 4 View
I found the same information in the literature. But the confusion is, in some literature, they take the onset value at the peak beginning, and in some are taking onset value of the peak ending or...
12 July 2023 7,124 2 View
I have been trying for a while to excite a molecule from a triplet ground state surface to a singlet excited state using Gaussian09 using the following input keywords. #cam-b3lyp/gen...
01 June 2023 2,817 0 View
