How to calculate the contribution (%) of the electronic transitions from a theoretical UV-Vis spectrum computed by TD-DFT method using NwChem, ECCE?

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

Inquiry on Maximum Nucleic Acid Volume for 2.5 mL Liposome Solution?

I am currently working on a project involving liposomes and need to determine the maximum volume of siRNA that can be added to a 2.5 mL liposome solution with a total lipid concentration of 10...

30 July 2024 6,420 1 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

EDC carbodiimide and NHS easter 's half life among different pH?

It has been long known that EDC carbodiimide and NHS easter's half life agains hydrolysis are highly related to pH. However, very surprisingly, not yet found a paper giving a table/chart of their...

25 July 2024 8,738 0 View

Why Orca calculations take too loong?

Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...

25 July 2024 3,364 5 View

Mechanochemistry: ball to powder mass or ball to powder volume?

I run mechanochemical reactions that involves the use of a large amount of catalyst (1:1 molar ratio to the reactant). When I try to understand the effect of amount of catalyst on the reaction, I...

23 July 2024 9,938 1 View

How to eliminate the carry-over effect in GC-MS/MS system?

Hi, I am a PhD student working at Jagiellonian University, Faculty of Chemistry. My work is related to the development of new analytical methods for the quantification of short-chain fatty acids...

22 July 2024 5,492 6 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

Saisudhakar ..

Try with GaussSum by taking output file. I m not sure whether it works for NwChem or not but It works for Gaussian.

Sudarlin Sudarlin

thanks your answer, gaussum works... alternative for gaussum is chemissian http://chemissian.com/

Vasile Chis

Assuming you have calculated the coefficient C for a particular transition, then, for a closed shell system the percentage contribution of that configuration to the resulting excited state is obtained as 2*C^2*100. Be careful, this does not hold for open shell systems.