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Questions related from Megha Sharma
Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...
26 July 2024 2,854 11 View
Hello All! I am hereby attaching the DOS plot for my system. As you can see, it has too many spikes., however I want a smoother plot. I have used ISMEAR = -5 and NEDOS = 3000. Do I need to make...
20 March 2024 4,328 4 View
Hey! I am looking for any program package which can read output of Gaussian program package and can perform Bader Charge analysis. If anyone has any idea about this, please share. Your...
15 July 2019 10,038 6 View
Hey all! I am new to GuassSum software. Although I am able to plot total DOS but I not getting PDOS and ODOS. If I want PDOS plot of only 2 atoms (say) out of a total of 10 atoms (say) of a...
04 September 2018 9,589 7 View
In Gaussian program package, while performing geometry optimization, when we choose opt=tight, convergence threshold for force set to 1.5*10^-5 Hartree/Bohr, for displacement it is 6.0*10^-5...
10 May 2018 4,130 7 View
Hey all, I am using g16 package. I want to calculate vertical ionization potential (VIP) and vertical electron effinity (VEA) for small metal clusters. When I am doing SCF calculation (no geometry...
05 April 2018 5,093 7 View
I am the beginner for gaussian-16 package. If anyone have the idea about how the frozen-cores are taken into account when we have a molecule with two or more different elements in the Gaussian...
15 December 2017 5,061 7 View
