Shawkat M Islam

10 Questions 12 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 5,140 10 View

How to get dipole moment for each step of PES (potential energy scan) calculation in Gaussian using mod redundant function?

Dear ALL, I want to know the dipole moments for each step of PES (potential energy scan) calculation using Gaussian software package. The default PES calculation gives the dipole moment of only...

05 September 2017 1,706 3 View

What is the input for calculating IR and Raman spectra under a certain electric field in VASP and Quantum Espresso?

Hi, I am new Quantum Espresso user. Can anyone please help me with the input for calculating IR and Raman spectra under a certain electric field in Quantum Espresso? Thanks Shawkat

10 June 2016 2,860 7 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 5,476 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 9,226 4 View

How can I change orientation of a molecule on surface?

Hi I want to model the adsorption of molecule on surface. Is it possible to change the orientation of molecule and to calculate adsorption energy for different position? How to change a ring from...

03 January 2015 6,628 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 9,220 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 5,582 2 View

Can anyone help with non optical calculation in adf or gaussian?

Hi all, I wanted to calculate nonlinear optical property (second harmonic generation or 2 photon excitation energy) using gaussian or adf. But I don't know the command. Could you please help me in...

06 October 2014 9,401 3 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 4,785 2 View