I want to optimize an organic molecule in the excited state using Gaussian09 software. Please let me know how to do this? What are the methods and commands for doing optimization?
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
My name is Apurva Saoji. I am a Ph.D scholar in Computer engineering in India. I am looking for international expert in reviewing my PhD thesis, "Competitive Optimization Techniques to Minimize...
07 August 2024 4,600 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
Molecular docking software/ websites?
02 August 2024 8,704 7 View
I used humic acid at 0.044 g/kg soil in my pot experiment. But finally, I have to recommend kg/ha. Each pot's soil weight was 11 kg. What is the solution?
02 August 2024 7,186 6 View
Hi everyone, I'd like to better separate two close peaks coming from a bioconversion sample, I'm currently using a C18 KromaPhase 4,6mm Ø.I. SCHARLAU, particle size (µm): 10, pore size (Å): 100,...
30 July 2024 435 3 View
I am trying to run a restart analysis, which imports deformed configurations of parts from a generated ODB file. It runs fine in Windows OS but when I try to run it in Linux OS, it is giving some...
29 July 2024 9,572 3 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