I installed Steric software but I do not have an idea to calculate the steric effect ,
Please help to generate the input file (*.bgf) as well.
Thank You,
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
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
Molecular docking software/ websites?
02 August 2024 8,704 7 View
I created a file with my outgroup and ingroup species using Beauti, ran it in BEAST, viewed it in Tracer, and then used TreeAnnotator to create a file that I imported into RASP. Could someone...
28 July 2024 2,979 1 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
I am reaching out to seek your valuable advice and recommendations regarding the best software tools to use for this research. Specifically, I am looking for software with a user-friendly...
22 July 2024 3,794 1 View
Hey all, I need help testing for multivariate outliers using STATA for my master thesis. The literature recommends the Minimum Covariance Determinant (MCD) (Verardi & Dehon, 2010). I found the...
22 July 2024 8,821 2 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...
18 July 2024 1,794 2 View
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View