How to optimise the singlet and triplet forms
Greetings to all. I have some questions about setting up DFT calculations in Gaussian software (I am a beginner in these matters), and trying to calculate the energy of the first excited triplet...
06 December 2020 3,504 4 View
For the optimization the second triplet excited state of small molecule based on the BODIPY, I tried to calculate it with the keyword 'root=2', but the result was the first excited state not the...
18 August 2020 432 1 View
We acquired an 1H spectra of sulfamic acid in DMSO-d6, and it presented one large peak at ~10ppm and a small triplet at ~7ppm (J=52Hz). The triplet at 7 is correlated with nitrogen via HSQC. After...
22 June 2020 9,592 12 View
I would like to run a CISD calculation (Gaussian 16) for the triplet excited state, starting from a HF reference determinant of a closed-shell structure. In a CIS calculation I can include the...
23 January 2020 8,188 3 View
Hi. I'm new in using DFTB but have some experience in other packages like ORCA. I was looking for a simple example (input file) for calculating singlet and triplet excited states of a molecule...
15 October 2019 9,626 1 View
Using TURBOMOLE, I am studying a mechanism of Heterolytic vs Homolytic cleavage. When the bond breaks, there are three possibilities a) Heterolytic Cleavage (RHF, singlet) b) Homolytic Cleavage...
15 October 2019 4,214 5 View
09 October 2019 6,033 1 View
We want to calculate the triplet life time of our probe.
06 July 2019 672 4 View
Regarding the first excited triplet states of organic molecules, it is basically expected that their spin density distributions can be evaluated from the coefficients of HOMO and LUMO, for...
03 July 2019 2,372 2 View
I am working on organic photophysics. I am quite confused on the relationship between solvent pH and triplet quenching. Is there any book or paper recomended?
11 December 2018 8,109 0 View
