Tully's fewest switch surface hopping method is a semiclassical method to study electronic transitions. This theory is still relevant and can be used to study different problems. Please let me know the current problems in which it can be used.
I am doing a molecular dynamics simulation run in VASP 5.4. I need to get enthalpy of the system. I just want to get it directly from any of the output files from the VASP run, and not perform...
05 June 2018 6,139 1 View
I am looking for recommendations for the available computational software that can help to study polymers, especially under extreme temperature and pressure conditions.
02 March 2018 1,194 1 View
I am currently using surface hopping method to study electronic transitions involving 2 states. Please let me know what are the other techniques used to study such systems with more accuracy.
08 September 2015 8,174 3 View
I have a molecule which gets optimised in D3h symmetry. I have also done the frequency calculation of that molecule. However, the symmetry of the frequency modes do not get printed and shows a ?...
01 January 1970 681 6 View
I want to plot the adiabatic potential energy surfaces (ground and excited states) of a polyatomic molecule. For this, I want to do EOM-CCSD in Molpro. However, I can't do it. Please help.
01 January 1970 3,379 1 View
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
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
for eg. transition shock scale
01 August 2024 5,998 0 View
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
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
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
Consider the case of negligible gravity but there is an accelerating reference frame. Its origin traces out a trajectory, or world line, seen in some inertial reference frame. The Lorentz metric...
24 July 2024 1,608 15 View
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
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
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