Is there any software for naming organic compounds containing more than 100 atoms? I am not familiar with the IUPAC naming of large organic compounds. Anyone please help me.
I want to simulate UV-Visible spectrum of an organic compound using TDDFT in Chloroform. I have used #p CAM-B3LYP/6-31+G(d,p) TD(nstates=40) scrf=(pcm, solvent=12,read) But with the above command...
04 May 2019 2,463 1 View
Dear Friends, I need to calculate electronic scattering cross section for one organic molecules. I am a new one in this field and please help me. Regards Dr. Renjith Raveendran Pillai
01 February 2018 7,156 2 View
Dear Friends. I want to optimize an orgainc structure containing around 56 atoms, including C, H, N and O. Using B3LYP/6-311G++, I have optimised the structure on last Monday. But after the final...
07 August 2017 7,371 9 View
Dear Friends, I am planning to do some TDDFT studies of some biologically active organic derivatives. But due to lack of computational lab facility I could not run gaussian in a large scale. So...
07 August 2016 922 3 View
Dear friends, I want to know why electrical susceptibility is a second order tensor instead of third order or higher? Please help me to find an answer.
05 June 2016 2,642 3 View
Dear Friends, I have optimzed a chalcone derivative using DFT/B3LYP method using different basis sets. The structural parameters of the optimized geometry show large deviation from the XRD values....
05 June 2016 8,431 3 View
Dear Friends, I have tried to do some docking using Autodock4. My molecule contains ligand_types A C F NA Cl OA N . I can run autogrid. But it does not generated F.map. So when I run Autodock, it...
04 May 2016 8,518 2 View
Dear Friends, I have to find out the value of multiplicity for a protonated molecule. To study the effect of protonation in the geometrical parameters, I have optimized my molecule in the ground...
04 May 2016 5,544 4 View
Hi, Anyone please help me to solve this problem. when i open output file in Gaussview, before opening it is showing me a warning window with this text "CConnectionGLOG::Orient_Dipole_Derivative0...
03 April 2016 1,793 1 View
I was trying to optimize a molecule using DFT/b3lyp in Gaussian. But after the optimization, it was found that some bonds are missing from the molecule in the optimized structure. And also in...
03 April 2016 6,509 5 View
Approximate concentrations are require in compared with the WHO permissible limts
11 August 2024 2,723 1 View
Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...
09 August 2024 5,444 7 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 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 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
Hello What should be done to separate and identify organic acids in HPC when their RetTime is the same?Like oxalic acid with Propanoic Acid.or acids that have a very close RetTime.
07 August 2024 8,782 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
Molecular docking software/ websites?
02 August 2024 8,704 7 View