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 8,107 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 1,626 8 View
I would like to know the error of the attached input file to be run on GAMESS. Thank You,
09 October 2016 6,534 0 View
I want to know why TDDFT excitation calculations are orthogonal in electronic excitation calculations. Is it a disadvantages ...?
06 July 2016 7,030 2 View
How to use HF and RHF depending on the application for energy minimization using quantum chemistry software. Thank You.
05 June 2016 6,537 2 View
02 March 2016 1,038 2 View
02 March 2016 7,806 0 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 1,160 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 9,662 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 5,492 2 View
I'm targeting to deploy a mesh network and manually configure MANET routing protocols. I'm preparing scenarios, architectures, and hard devices needed to do that. Are there some step-by-step...
03 March 2021 1,931 5 View
I have dataset which shows the length of power lines. I need to classify the lines based on the line length. Is there a rule to classify the High voltage (HV) and low voltage (LV) lines based on...
03 March 2021 4,116 4 View
Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...
03 March 2021 9,989 2 View
I'm a graduate student who works with an anaerobe, so I often work in an anaerobic chamber. I've been working on an assay that involves the steady-state of the quinone/ quinol pool. Anoxic...
03 March 2021 2,971 1 View
The range of forms and sizes of cavities in rock is very big. Is there a classification scheme for rock cavities regarding their size and shape?
02 March 2021 4,511 3 View
(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...
02 March 2021 3,309 2 View
Is there a powerful system for the security of the systems distributed on IoT systems?
02 March 2021 3,858 10 View
I am going to have 3 different probes in my qPCR work that I am going to do. But I realized that the machine we have in the lab is a Rotor-Gene Q 2plex HRM Platform, saying it has green, yellow,...
01 March 2021 8,544 1 View
Which is suitable for use with Python? MySQL or SQL Server? What is your suggestion?
01 March 2021 3,422 3 View
I like to do project in laser measurement system. My objective is to eliminate or reduce the cosine error, abbe error in Laser measurement system. I have Rhenishaw XL80 system. Please tell the...
28 February 2021 4,890 3 View