26 Questions 20 Answers 0 Followers
Questions related from Renjith Raveendran Pillai
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...
05 May 2019 2,398 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
02 February 2018 7,093 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...
08 August 2017 7,264 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...
08 August 2016 864 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....
06 June 2016 8,387 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.
06 June 2016 2,558 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...
05 May 2016 8,453 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...
05 May 2016 5,481 4 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...
04 April 2016 6,435 5 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...
04 April 2016 1,615 1 View
I want to know about the criteria used to identify basis sets for geometry optimization and frequency calcualtion in Gaussian09. Please help me.
03 March 2016 7,291 0 View
I want to analyze the explosive nature of an organic compound containing NO2 groups. I want to calculate the detonation velocity and pressure using Gaussian09. Anyone please help me solve this...
03 March 2016 1,518 4 View
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.
01 January 2016 9,463 0 View
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?
09 September 2015 930 0 View
When I try to run autogrid in autodock4.2, it used to show error in grid file. Anyone please help me to know why it happens regularly? Is it related to the method of defining active pocket site?
08 August 2015 1,139 0 View
Anyone please help to know about the units of mulliken charges and natural charges of atoms in a molecule generated by Gaussian09 software.
08 August 2015 4,179 6 View
I calculated electron affinity and ionization potential for a compound using Koopmann theorem.One of my friends told me that Koopmann theorem is valid only for HF calculations.But the values EA...
06 June 2015 3,661 9 View
I have calculated HOMO and LUMO energies for an anthraquinone derivative and the values are -9.029 eV and -6.826 eV and the HOMO-LUMO gap is found to be 2.203 eV. In some articles, I found that...
04 April 2015 6,827 5 View
By Koopman's theorem we can calculate EA and IP directly from HOMO and LUMO energies. When I go through internet, it was found that Koopman's theorem is useful only for HF? But I would like to...
04 April 2015 5,394 10 View
The input file is attached. The error in the output file is as shown below. Symbolic Z-matrix: Charge and multiplicity card seems defective: Charge is bogus. WANTED AN INTEGER AS INPUT. FOUND A...
03 March 2015 3,977 10 View
I have the structure of a molecule. I want to find the IUPAC name that compound.But i dont know how to do that. Please help me?
02 February 2015 8,661 1 View
DFT, vibrational analysis, computational chemistry
02 February 2015 6,443 4 View
I would like to do PED analysis using MOLVIB program. But I don't know how I can use this software. I have the gaussian output file.
02 February 2015 7,805 13 View
DFT, NLO, first hyperpolarizability
12 December 2014 10,064 1 View
I have a molecule which is antiseborrheic, as shown in PASS analysis. Please help me to find a target for doing molecular docking.
10 October 2014 5,829 5 View
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10 October 2014 5,784 14 View
