18 Questions 17 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 4,641 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 4,642 9 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 5,138 6 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 6,661 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 4,572 8 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 2,064 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 2,551 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 701 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 2,219 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 1,622 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 3,280 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 10,021 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 872 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 2,382 13 View
DFT, nonlinear optics
12 February 2015 2,459 1 View
DFT, Quantum chemistry
11 February 2015 8,967 7 View
DFT, Nonlinear optics, quantum chemistry
08 February 2015 3,138 7 View
19 January 2015 7,640 8 View
