is there any programme to calculate molecular densities and static potential ?
thanks
ab
how to run PES (relaxed and rigid) of excited states using Gaussian ?
07 August 2018 9,571 4 View
a detailed steps would be appreciated
05 June 2018 9,581 0 View
To optimise CI4 using Gaussian 09 i need to know what should i write in route setion and molecule speccification as a test, any basis set would suffice the purpose
09 October 2017 3,477 7 View
Can we print Normalised GTO primitives exponents and coefficients: exponents and coefficients using Gaussian 03 thanks
07 August 2017 3,653 2 View
I am using the following command for GeH4 molecule in Gaussian 03 and 09 #p HF/cc-pVDZ pop=full test GFinput 6D 10F however i am getting different basis AO sets in two cases, Even the AOs...
07 August 2017 8,029 3 View
A molecule in D infinity point group like CO2. i need to work in D2H how can i run using Gaussian 03 to obtain coordinates and other parameters in D2h point group sym similarly C infinity in...
06 July 2017 7,578 16 View
Pl help me in understanding how to calculates excited states of a molecule. what should be written in % section, route section and title section.
05 June 2017 2,544 4 View
I got gaussian 03. I am new to it as well. I want to calculate radial density and electrostatic potential for a radical. unfortunately i am not aware of commands. pl help what should i write...
07 August 2016 1,436 0 View
can someone please send me input file for water to calculate radial density and potential using Gaussian 03? thanks
05 June 2016 4,412 2 View
how can Gaussian 98 input files be made compatible with Gaussian 03/ 09 so that the same can be used for calculations
05 June 2016 3,422 2 View
I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...
07 August 2024 2,283 2 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...
03 August 2024 4,787 2 View
Details of the Analysis. Static Analysis Composite Layup Continuum Shell Elements FRP Material (Elastic and Hashin Damage)
03 August 2024 8,538 4 View
I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?
02 August 2024 3,143 4 View
I would like to calculate the formation energy of P2-Na0.67Fe0.5Mn0.5O2 based on DFT, what should I do step by step. Any help would be appreciated. Thanks.
29 July 2024 8,248 2 View
Hello everyone, I am try to understand the differences interaction between insoluble and soluble polymers in water with metal ions and how theit charge density (of metal ions) affect the interaction.
29 July 2024 6,350 3 View
DOS version.
29 July 2024 6,064 1 View