Ranajit Saha

10 Questions 2 Answers 0 Followers

Questions related from Ranajit Saha

How to plot the Radial Distribution Plots for H, He⁺, and He Atoms?

Hello all, I would like to visualize and compare the radial distribution functions (RDF) for the hydrogen atom, the helium cation (He⁺), and the helium atom. The goal is to provide a clear visual...

07 May 2025 4,858 0 View

$choose keyword in NBO for open shell system?

Hello All, I have aquery associated with the NBO analysis along with the $CHOOSE keyword. I performed the following calculation using the $choose keyword in NBO analysis. The system was singlet...

22 September 2023 7,342 0 View

Why is this Error: GAMESS//EDA//DFT-D METHODS ARE NOT SUPPORTED?

Hello Everyone, Currently, I am using . I facing an error that I do not understand the reason for. Using B3LYP functional, the EDA is running well and ends without any error. But while using...

27 October 2021 2,518 0 View

Strange Surface in NCIPLOT/VMD. Any idea?

Hello NCIplot users, I am trying to generate a reduced density plot using NCIPLOT. The system is periodic and has a triclinic space group. I am using the promolecular approach considering the...

24 August 2021 8,990 3 View

Is there anyone using Multiwfn in MacOS 10.15 (catalina)? I need a few instllation information?

Hello All, I am using Multiwfn Version 3.8(dev) in MacOS 10.15 (Catalina) with the help of wine64. This works as well as the windows version for the calculation. I am facing a problem during the...

12 July 2021 3,578 0 View

How to calculate the geometrical parameters of helices?

Hello all, I want to know how can I calculate the geometrical properties of helices. Consider any α-helix of proteins, how to get informations about their helical pitch length, reduced pitch...

23 March 2021 422 4 View

What is the best density functional/basis set for lanthanides??

Hello fellow researchers, How to tackle the bonding properties of complexes with lanthanide metals? What are the best density functionals and basis sets can be used to describe the energetics and...

14 June 2019 3,772 0 View

How to draw a FCC crystal of Pd?

Dear All, I need to draw Pd nano-particles having a diameter ~1 nm. Pd crystallises in FCC form. Is there any software or script that can draw FCC crystals of metals with different shapes like...

27 December 2018 4,514 0 View

How to find a reaction path using NEB??

I am studying a chemical reaction in which I have two intermediates (IMs). Now the problem arises as I am unable to find out the transition states and the reaction path that will connect the two...

01 July 2017 2,035 3 View

How to select MEMDDI and MWORDS in GAMESS input file?

Hello GAMESS users, I am confused with the MEMDDI part in the GAMESS input. Currently, I am calculating using 1 core (MWORDS = 4000). But, the calculation is very slow. If I am increasing the...

01 January 1970 6,966 0 View