I have a system with more 50 atoms I want to freeze all the atoms except two single hydrogen atoms during the geometry optimization.I request to have a help in here .
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
Could you recommend some articles on Urban Transportation System optimization and Innovation?
13 August 2024 2,595 3 View
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 View
I am puzzled about the properties of gelatin, when used for tissue-embedding. Hard gelatin can be melt again by temperatures about 40°C. Formalin-fixed gelatin is like crosslinked protein and...
07 August 2024 1,686 1 View
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 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
I am interested to know the behavior of dyes toward light. Specifically, Blue dyes re-emit the spectrum, especially from the green zone (known as principal in LED lamps, and blue dyes are known...
05 August 2024 3,290 1 View
Hello. I am working on ROS production of two systems: system A is cerium oxide and hydrogen peroxide, system B is cerium oxide nanoparticle, hydrogen peroxide and potassium bromide. I did some...
04 August 2024 5,974 3 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
If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...
03 August 2024 3,927 2 View
I heard an explanation about something being a better proton acceptor or lone pair donor but that doesn't make sense. I couldn't explain in in terms of acid-base theory. The hand-waving way I saw...
03 August 2024 9,918 0 View