21 Questions 18 Answers 0 Followers
Questions related from Renjith Raveendran Pillai
I am calculating dynamic hyperpolarizability values for a set of organic derivatives using DFT. I want to plot harmonic light intensity as a function of polarization angle as reported by several...
27 April 2023 4,665 1 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...
25 August 2017 4,646 9 View
I got band gap values of 2.58 and 3.25 eV for two chalcones. Can anyone please let me know, is there any specific optoelectronic applications for these values of band gaps?
14 April 2017 8,077 3 View
Dear Friends, I am planning to buy a personal computer for my dft calculations of organic molecules and metal complexes. Please give me suggestions regarding kind of processor, size of RAM etc.
04 October 2016 5,142 6 View
Dear Friends, I have tried to optimize a chalcone derivative containing I and Br, using DFT/B3LYP method using SDD and LANL2DZ. But structural parameters show large deviation from the XRD values....
10 June 2016 4,165 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...
02 May 2016 6,671 2 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...
30 April 2016 4,576 8 View
I want to find out all the confirmers of a compound using Gaussiano9. Anyone please help me to find stable confirmers of a compound using Gaussian09 software.
29 January 2016 8,853 5 View
I want to do DFT calculations of some metal complexes. But I don't know how to draw such a large molecule using Gaussview. Anyone please help me to solve the problem.
28 January 2016 2,069 5 View
I want to QSAR study of some organic derivatives. But I don't know the criteria for classifying the given compounds into training and test set. Anyone please help me to understand this.
01 October 2015 2,556 7 View
I wish to do some molecular docking using AutoDock4.2 softaware. But I do not know how to calculate the free energy of binding of a complex. Can anyone suggest me a way to do the free energy...
21 August 2015 704 5 View
I did molecular docking in Autodock vina. I have seven different confirmations. But I want to know how we can build a complex in order to know the ligand interactions.
13 August 2015 2,227 5 View
I want to dock five molecules in a single protein at the same time. I am using Autodockvina and Autodock4 for docking.
07 August 2015 1,629 6 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...
08 April 2015 3,302 9 View
If Koopman's theorem is not valid for dft calculations, how can we calculate global reactivity parameters from the HOMO-LUMO energies. Is there any correction factors for better result?
27 March 2015 10,026 1 View
I did PED analysis using GAR2PED software. But definition of internal displacement coordinates contained more number than the 3N-6 vibrational modes. Also the percentage of contribution was very...
20 February 2015 881 15 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.
16 February 2015 2,387 13 View
DFT, nonlinear optics
12 February 2015 2,470 1 View
DFT, Quantum chemistry
11 February 2015 8,972 7 View
DFT, Nonlinear optics, quantum chemistry
08 February 2015 3,141 7 View
19 January 2015 7,646 8 View
