Shawkat M Islam

6 Questions 5 Answers 0 Followers

Questions related from Shawkat M Islam

How to generate 2D slices of ELF?

I want to take slices of electron localization function (ELF), can anyone please let me know how can I generate that. Which software do I need to use? Thanks Shawkat

20 January 2018 5,131 10 View

What are the best easy and free software for protein computational chemistry with very good GUI?

I want to know some free software for protein computational chemistry with: 1. very good GUI facility 2. ease of use with good interactive facilities Please provide your valuable suggestions and...

04 April 2016 5,454 3 View

How can I do energy decomposition analysis (EDA) using gaussian g09?

Hello everyone, I want to use energy decomposition analysis based on the atom fragmentation in gaussian g09. Can anybody tell me how to do it? What is the keyword?

11 March 2015 9,218 4 View

Can we perform Raman Spectroscopy on Quantum Espresso?

Is it possible to calculate Raman spectra using (1) VASP or (2) Quantum Espresso?

17 December 2014 9,208 9 View

How can I perform Density Of State (DOS) and Local DOS calculation in VASP?

Hi All, I run relaxation of my surface. Then I run the same for the adsorbate-surface system. I want to calculate change of DOS and LDOS after adsorption. Can you please let me know the steps to...

27 November 2014 5,569 2 View

How can I perform ADF atomic calculation for C,H,N,O atom for TZ2P+ basic set?

Hi there, I am a new ADF user. I want to perform atomic calculation for (C,H,O,N) for TZ2P+ basic set to to create t21.C, t21.H, t21.O, t21.N files. How can I do it? --------------------The input...

27 August 2014 4,776 2 View