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Questions related from Rinaa Ramesh
Good day everyone, I have collected few numeric data from Gaussian output, but may I know the error value for Gaussian data? Is that standard or I should calculate it depend on my data?
31 January 2020 6,209 3 View
Good day everyone, I am working on Density Functional Theory studies with a very long structure. I need to identify the area with HOMO and LUMO energy. I have run the molecular orbital analysis...
27 November 2019 8,633 4 View
Good day everyone, I need to run DFT calculation on a heavy structure and the structure consist of Ar, Carbon, Sulphur, Potassium and Hydrogen. I did tried with 6-31G(d,p) and Lanl2dz basis set...
09 October 2019 9,131 3 View
Good day everyone, I have a structure and one of the atom is AU. I need to optimize this structure in Gaussian. Which basis set, level of theory and memory would be suitable to run this DFT...
04 September 2019 1,827 4 View
Good day everyone, I want to visualize the electrostatic potential map. But when I open my CHK file which produced with a complete log file an error notification pops up(Actually this...
12 July 2019 7,367 0 View
Good day everyone, I need to plot a Raman Plot using R language, I did surf internet for reference but I am kinda lost. Now, I have two different aspects for 50 types of objects. How shall I...
14 May 2019 8,575 3 View
Good day everyone, I m confused with the reliability of my output file. For my system, I have used using 6-31G+(d) and 6-31G+ basis set and now which out put is more reliable and fits for DFT...
30 April 2019 2,049 12 View
Hello everyone, I have created the wfn file from Gaussian 09 package. So, when I submit the file in AIM2000 software. I encounter an error as "Error is CO value". Can anyone explain it to me...
20 March 2019 3,046 3 View
Hello everyone, I am in need to a run a DFT (B3LYP/6-31+G( d, p) PCM calculation for a dissacharride sugar conformation. I have been encountering memory error. Can anyone suggest me a memory...
20 February 2019 5,194 14 View
Hello everyone, I am in-need for a good explanation regarding the molecular energy. I'm curious how the highest negative number could have a stable energy and the less negative number have...
01 January 1970 756 5 View
