I like to calculate the quantum yield using a free ware .Please help
I would like to find the impact factor of the above journal. The ISSN is 1687-563X. Please help to ensure it. Since I could not through a google search. Thank You/
31 December 2018 8,226 5 View
I try to run a MP2 calculation and I end up with the following, Error ENOSPC: The number of shared memory identifiers for the node has been reached. I ran exetyp=check and I used those values...
02 March 2017 1,843 8 View
I would like to know the error of the attached input file to be run on GAMESS. Thank You,
09 October 2016 6,687 0 View
I want to know why TDDFT excitation calculations are orthogonal in electronic excitation calculations. Is it a disadvantages ...?
06 July 2016 7,128 2 View
How to use HF and RHF depending on the application for energy minimization using quantum chemistry software. Thank You.
05 June 2016 6,817 2 View
I ran a TDDFT calculation but I met this error after DONE WITH TD-DFT EXCITATION ENERGIES .Please help to resolve this error.I attached the output file as well. Thank You.
02 March 2016 8,128 0 View
gcc -ansi -Wall -Wstrict-prototypes -O2 -m486 -DSTERICHOME=~/Downloads/steric/steric -c stermain.cgcc: error: unrecognized command line option ‘-m486’make: *** [stermain.o] Error 1 I got this...
02 March 2016 1,146 2 View
I would like to know the relationship between oscillator strength and the lambda diagnostic since those two factors do not behave as the same for a possible excitation . Thank you.
02 March 2016 1,328 2 View
I want to calculate excitation electron population using gamess .I used AIMPAC key word I could not find .wfn file . Then I used tdprp as well now I have .dat file . Can I use that file to make a...
02 March 2016 9,995 10 View
I would like to know how to calculate the volume of a molecule using Argus lab (preferred) or any other free ware.Please help with the descriptive steps. Thank You.
01 February 2016 5,619 2 View
"PUBLISHING IN A SCOPUS JOURNAL" Researchers are now at a cross road. The critical need to publish in a Scopus or ISI, etc journal is ever vital. Journal Publication fees must be submitted....
10 August 2024 8,621 1 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 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
I have an antibody binding generic protein and I need to compare its activity in a free and immobolized form. I understand that there are a number of methods to determine Kd value of a free...
05 August 2024 5,311 0 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
for eg. transition shock scale
01 August 2024 5,998 0 View
Because I have realized that the world tends more and more to do open and free science and there is a trend more and more to choose free databases, free tools and open access platforms.
01 August 2024 10,046 1 View
I am currently performing cell-free DNA (cfDNA) extraction from plasma using an in-house developed kit that employs silica-coated magnetic beads. My protocol works effectively with plasma obtained...
28 July 2024 3,559 0 View
Do you know of any online international conferences that offer free discussions? I am looking for examples in the field of molecular ecology and DIY biology.
28 July 2024 6,501 0 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View