How to calculate thermodynamic properties at different temperatures from Gaussian hessian output file using THERMO.pl script???
Hello Dear Fellows, I am trying to insert a benzene molecule to a periodic 4 x 4 (111) single graphene layer (20 angstrom vacuum ). The optimized structure of graphene layer are given Fig.1...
06 July 2019 10,069 1 View
Hello In the attached file I mentioned functionalized graphene. Here I attached CH2Cl group to graphene by replacing one H atom of graphene ring. Now how I compute formation energy for this...
05 June 2019 8,007 2 View
Hello Dears In my dye adsorption experiment the calibration curve is y = 0.046x + 0.018. Now if the absorption value i.e. y = 0.005 for certain concentration it give me the negative value of X. My...
31 December 2018 7,671 3 View
Hello Dears I am computing solvation energies of Li+ ion (Li+ interaction with benzoquinone in Li-ion battery). I am using SMD model and want to use solvent=ethylenecarbonate but in Gaussian...
09 October 2018 5,129 4 View
Hello Dear I am computing some properties of "Metalloporphyrin" using GAMESS US code. As in Metalloporphyrin there are C, H, N atoms along with Metals i.e Zn, Fe Cu etc. So I want to use...
09 October 2018 2,310 0 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
The paper in question is "Interpolation of Nitrogen Fertilizer Use in Canada from Fertilizer Use Surveys". This paper was very recently published by Agronomy (MDPI). Agronomy has, in the last day...
07 August 2024 9,934 3 View
Program: g_mmpbsa, version 2024.1 Source file: extrn_apbs.cxx (line 152) Fatal error: Failed to execute command: $APBS pybYcUWA.in --output-file=pybYcUW.out
07 August 2024 6,066 0 View
The first pdf file I uploaded had an error. So I uploaded an updated, corrected pdf of that paper with a different pdf name. I dpon't want the old copy to be download or read.
07 August 2024 9,508 1 View
Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...
06 August 2024 4,953 0 View
Dear Researchers Kindly share JCPDS 65-7246 file Thanks in advance
04 August 2024 5,613 1 View
Hi everyone I need a file with a dirty and clean potato image
04 August 2024 7,199 4 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
How to change the displayed full article text to its corrected version? In the file on the page of the journal where I published the article, there was an error in the text, the table is...
30 July 2024 3,229 2 View