Adnan Ali Khan

10 Questions 16 Answers 0 Followers

Questions related from Adnan Ali Khan

How to run DMol3 job in materials studio installed on Linux?

Hello Everyone I have installed Materials Studio 2020 version on Linux. Now How I run the job on from terminal how I prepared structure file (coordinates) and how to prepare input parameters?...

19 March 2025 2,950 2 View

How to compute intermolecular interactions in mixture of solvent?

Hello Is it possible to compute intermolecular interactions in a mixture of solvent using DFT tools in Gaussian-09 or GAMESS US, DMOl3 or any other computational chemistry code? For example we...

06 December 2020 7,746 3 View

Need cif file of unit cell of g-C3N4 nanosheet?

Hello Dear all I need the .cif file of unit cell of g-C3N4 nanosheet as I mentioned in the attached file. Please if someone has this unit cell in .cif format please provide it to me. Best...

13 July 2020 3,008 2 View

How to compute formation energy?

Hello In the attached file I mentioned functionalized graphene. Here I attached CH2Cl group to graphene by replacing one H atom of graphene ring. Now how I compute formation energy for this...

21 June 2019 9,468 2 View

How to use PAW pseudopotentials in DMOl3 code?

Hello How to use PAW pseudopotentials in DMOl3 code using Material studio graphical interface for the computations of rare earth metals? Best Regards.

15 April 2019 6,979 1 View

Which Basis is better for Lanthanide series in DMOl3 code?

Hello all I am doing some computations of Lanthanide series elements. I am using DNP 4.4 basis with GGA-PBE level using DMOl3 code. I used all electrons option, DFT semicore Pesudopots, All...

30 March 2019 6,820 2 View

Is there is any option of freeze bond and Freeze dihedral in DMOl3 code?

Hi I am studying interaction of Li ion with the carbonyl based compound as mentioned in the attached figure. In the attached figure I mentioned the results of Gaussian 09 code. In Figure A it...

01 March 2019 381 3 View

Why Gaussian 09 not utilize all RAM and perform slow optimization?

Hello Dear Gaussian 09 User's I am trying to optimize a geometry containing 72 atoms i.e. C, H, O and B and 336 electrons. I am doing this calculation on Intel Xeon server having 20 core / 40...

05 January 2019 2,248 5 View

Implicit and Explicit Solvation Models in DFT?

Hello For studying solvation free energies in DFT computation mostly used "Implicit and Explicit Solvation Models". What is the main difference between these two models? Thank you.

30 November 2018 8,037 6 View

How to use THERMO.pl with Gaussian 09 code?

How to calculate thermodynamic properties at different temperatures from Gaussian hessian output file using THERMO.pl script???

08 September 2018 5,090 3 View