How to Calculate Spin-Orbit (SOC) Matrix Elements using ORCA?

More Gourav Das's questions See All

In PRIMER, is it possible to downweight certain taxa in multivariate community datasets to reflect uncertainty around identification??

I have a dataset with about 80 different species. As usual, some species are very easy to identify with certainty whereas others are more difficult, which means that I am less certain of my...

03 March 2021 8,066 4 View

How to get onecolumn document from standard IEEE ACCESS LateX template?

I have prepared a manuscript in IEEE Latex template, but for some purpose, I need to prepare a word file as well (detailed format is not required). Compared to two column .tex file, one column...

02 March 2021 1,830 3 View

Gel electrophoresis result for total RNA samples, 1.5 Agarose gel was used, How to improve the integrity of RNA?

Gel electrophoresis, RNA degradation, RNA extraction from fresh tissue

02 March 2021 5,433 5 View

How to grow E.coli on the low salt LB agar plate with 50 or 100ug/ml of Blasticidin?

Hello, I would like to ask how to grow E.coli which resists 50 or 100ug/ml of Blasticidin. I have tried many methods by using low salt Luria-Bertain(LB) agar plate. However, no colonies grow. Let...

01 March 2021 2,027 2 View

OpenBCI eeg--has anyone used them?

I'm looking to try out an off-the-shelf EEG set for some exploratory work. Curious if anyone has used the OpenBCI, and how much set-up work is required. I've heard they are more difficult to get...

01 March 2021 4,128 3 View

How to remove DCU and HOBT from my reaction?

I am doing a acid and a chiral amino alcohol reaction using DCC and HOBT in DCM or THF? Can anyone suggest me how to remove DCU and HOBT from a reaction mixture??

28 February 2021 2,153 1 View

1 nm thick MgO thin-film to be deposited on Si wafer using thermal evaporation. What will be the optimum deposition conditions?

Favourable conditions of base pressure, rate of deposition. Also, by which characterisation technique to be used to verify the thickness of the deposited film.

28 February 2021 3,640 3 View

How to eliminate Steady state error from Reinforcement learning genetic algorithm code?

The following code (see 1st 2 images attached) is used to produce PID controller values that are designed to control the system (G). The code finds the PID controller values (noted as k) by using...

28 February 2021 6,560 14 View

B-mercaptoethanol (BME) protocol?

Hi everybody, I have been running a multiplex IHC which allow me to stain the same tissue with different markers (Primary Ab + Secondary conjugated Ab) (AF487, AF555, AF647). Since I would like to...

27 February 2021 5,028 2 View

What is the suitable range of Sulfur content and Viscosity of Heavy fluid Oil that used in Kiln?

What is the disadvantages of high sulfur content to the ceramic burning process? and what is the effect of outranged viscosity?

24 February 2021 8,219 2 View

Timeout error!! Processor in the loop (PIL) using STM32F4 Matlab 2018a?

Dear Researchers I am trying to perform a PIL simulation using STM32F4 Discovery board and comunication serial USB TO TTL. During simulation I receive the following timeout error: An error...

01 March 2021 2,327 1 View

No title

I am trying to find how to know the density needed for a pva electrospinning in a 0.6mm neddle, the electrospinning will be from top to bottom and the problem I really have is the solution because...

25 February 2021 2,615 3 View

How Can I clain a removal of a co-author?

I would like to make a correction in a co-author in your paper which is wrong. This name is also in other papers of Kenton Ko. Zey Ko is not a Co-author . The correct name is Zdenka...

24 February 2021 3,476 4 View

How does the injection volume impact LLOQ and ULOQ in regression analysis (LC-MSMS)?

Hello, I have run into an issue that has sparkled a debate at work: is the LLOQ/ULOQ impacted by injection volume under the following circumstances: 1) Same dilution factor of all samples 2)...

23 February 2021 9,159 3 View

Difficulty in debugging code to correct error - TypeError: '<' not supported ?

I am trying with a Unet code ontained from net ...in tensorflow. When trying to predict the segmentation result with the trained and saved model with metric " iou" using "CustomObjectScope"...

22 February 2021 5,254 1 View

How to perform Haldane correction on SPSS?

I was wondering if anyone knew how to perform the Haldane correction for SPSS (this is the definition of the correction -...

21 February 2021 2,882 1 View

absorption= 1-mag(S(FP1:1,FP1:1)S(FP1:1,FP1:1))-mag(S(FP2:1,FP1:1)S(FP2:1,FP1:1)) is it correct for absorption ?

hi everyone I am simulating a unit cell structure in HFSS using Flouquet port having two modes for absorption I have used this formula:- absorption=...

17 February 2021 9,178 2 View

How can I calculate the magnetic force applied from a magnet (no electrism)?

I would like to calculate the magnetic force on a Fe304 particle which is into a liquid solution . The magnet is above the solution , and there is no electricity. I found this formula : F = (V...

13 February 2021 4,770 3 View

What is the best way to do symmetry in ANSYS Fluent for flow between two concentric cylinders ?

I am working on Taylor Couette flow between concentric cylinders and the results are correct for the full case. however, I wanted to do symmetry case to improve the mesh. I have tried periodic...

11 February 2021 2,193 6 View

What is the ideal value of UACI for image encryption scheme?

UACI - Unified Averaged Changed Intensity between cipher images. Why some papers refer ideal value to be 33.33 and some refer it to be 33.46? Which is the correct value? (In reference to image...

11 February 2021 9,562 2 View

Sumit Naskar

Dear Gaurav,

If you're doing the TDDFT calculation on top your optimized geometry then yes you're fine.

Regarding the components you need to take root mean square value. The formula would be:

Value=√(x-component^2+y-component^2+z-component^2)

If you're considering lowest 5 singlet states then there will be 5 pair of triply degenerate excited triplets. In ORCA it's also calculate the coupling between ground state(S_0) to the excited triplets.

Best wishes,

Sumit