8 Questions 3 Answers 0 Followers
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 6,166 3 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 9,078 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 1,782 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 7,321 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 8,527 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 1,985 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 3,006 3 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 710 5 View
