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RIPER Tools for TURBOMOLE

4 Sep

LK99 Structure files in CIF, POSCAR and other formats

13 Aug

How to compute the kinetic energy density on grid points using PySCF? [TUTORIAL]

17 Jul

How to install TURBOMOLE (Quantum Chemistry Package) on Linux? [TUTORIAL]

14 Jul

Me and My Guitar(AXE)!

My lifeMar 16, 2014 Manas Sharma

Sometimes you want to give up the guitar, you’ll hate the guitar. But if you stick with it, you’re gonna be rewarded. [wpedon…

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Finally…

My life Web PublishingJun 19, 2013 Manas Sharma

Yes finally i have started work on my latest project. Can’t really tell you what it exactly is but you will see it…

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Hello world!

UncategorizedJan 20, 2012 Manas Sharma

Welcome to WordPress. This is your first post. Edit or delete it, then start blogging! [wpedon id=”7041″ align=”center”]

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Latest Articles

  • RIPER Tools for TURBOMOLE
    Sep 4, 2023
  • LK99 Structure files in CIF, POSCAR and other formats
    Aug 13, 2023
  • How to compute the kinetic energy density on grid points using PySCF? [TUTORIAL]
    Jul 17, 2023
  • How to install TURBOMOLE (Quantum Chemistry Package) on Linux? [TUTORIAL]
    Jul 14, 2023
  • How to parse (read) .XYZ atomic coordinates file using Python? [TUTORIAL]
    Jul 4, 2023
  • Poster ICQC 2023 – Efficient Simulation of High Harmonic Generation Using Gaussian Basis Functions
    Jun 21, 2023

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phys.whiz

phys.whiz
Isosurface of the spin-density of #LK99 calculated Isosurface of the spin-density of #LK99 calculated using TURBOMOLE and visualized using @crysx_3d The concentration on Cu and the neighbouring oxygen atoms is in accordance with literature
You don't need fancy software or codes to dive int You don't need fancy software or codes to dive into #LK99 analysis. Back in my master's days, I developed @crysx_3d — Android apps for crystal visualization and simulating XRD patterns among other things. Explore and enjoy!
#LK99 Pb9P6CuO25 #LK99 Pb9P6CuO25
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