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Questions related from Megha Sharma
I am trying to find the transition state (TS) using Gaussian Package. But for my system the spin multiplicity of the reactant and product is different. So, What should be the spin multiplicity of...
10 October 2019 4,650 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...
07 July 2019 8,910 7 View
Hey all, I am working with Gaussian 16 program package. For one of my geometry optimization calculations more than 100 geometry cycles runs are required. But even when I am including the tag...
06 June 2019 6,389 3 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...
09 September 2018 1,049 4 View
Hey All! I am new to VASP. I want to perform MD calculations for my system. But I am confused about the choice of temperature for my calculations. Initially, I chose TEBEG=TEND, but then I read...
06 June 2018 6,850 0 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...
05 May 2018 1,471 5 View
I searched a lot but couln't find the full-fledged description about the basis sets (mainly SDD, MWB, and LanL2DZ) implemented in gaussian program package. So please suggest any material (site or...
05 May 2018 5,569 0 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...
04 April 2018 3,105 7 View
Hey all, I am a beginner for Gaussian package. I am little bit confused between QST2 and IRC calculations implemented in Gaussian package. IRC is done for calculating reaction paths but as far as...
04 April 2018 729 2 View
Hey all! I am using Gaussian-program package for my work. I am doing DFT calculations and want to include Van der Waals interaction in my calculation. I searched for the keywords but I didn't...
04 April 2018 5,353 7 View
Hey all! I am very much confused in choosing basis sets for C and O atoms in Gaussian package. In some papers diffusion and polarization are used for these atoms while not in others. So I am not...
04 April 2018 8,490 12 View
Hey all! I am using gaussian16 program package (not the GUI i.e. gauss-view). I want to plot charge density for a metal cluster but for doing this .cube file is required. Does anyone have any idea...
04 April 2018 11,561 4 View
Hello all, I am doing geometry optimization for a molecule in Gaussian package. Although the termination of job is normal and the geometry is optimized with all the four criteria satisfied (...
03 March 2018 7,765 2 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...
12 December 2017 3,309 7 View
