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I need to optimize few structures in a dielectric medium particularly in phosphoric acid. Can anyone help me with this ? I am unable to find the exact value of dielectric constant of phosphoric...
31 December 2016 4,808 2 View
I have few systems and I would like to calculate binding energy for them using Gaussian 09 package. Could you please anyone suggest how to do it? Thank you so much in advance.
01 February 2016 6,275 13 View
Hi, I calculated total density cubes using SCF and CI methods for both ground and excited states. Now I would like to calculate the difference between those two because it gives the information...
01 February 2016 7,713 3 View
Basically we are trying to calculate the frequency for a particular system but it was stuck in between without showing any error. We are using Gaussian 09 package for our study. The following...
31 December 2015 4,081 3 View
I would like to know the Dielectric constant of a mixture of two solvents. In order to optimize few systems in a particular dielectric constant to study the structural properties of few organic...
10 November 2015 8,638 5 View
I am trying to understand the construction and a clear explanation on NBO analysis. Could you anyone suggest a good text book ? Thank you.
03 April 2015 7,857 5 View
I am trying to optimize a few Ru complexes. I tried in many ways to optimize them and could not do it. Please can anyone guide me to get rid of this problem? Please see attached. Thank you in advance.
10 November 2014 7,700 8 View
I am trying to get the UV-Visible spectra for an Ru complex theoretically to compare with the experimental results. During optimization, using scale keyword, we will specify the numerical value...
10 November 2014 3,609 1 View
I am trying to get the absorption spectra for a few molecules but I could not reach the experimental value. Can anyone suggest what to do? (Please provide one or two references)
10 November 2014 8,675 4 View
I am trying to optimize DCA-. using gaussian. I just want to get an optimized structure of DCA radical anion. Can anyone help me in this regard ? Thank you.
10 November 2014 2,981 2 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!
29 July 2024 488 0 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
Good day, I am a student trying to work on Autodock for a project regarding Ligand-DNA interaction so i am quite new to molecular docking. i have followed tutorials and did all the steps...
28 July 2024 2,136 4 View
I am reaching out to seek your valuable advice and recommendations regarding the best software tools to use for this research. Specifically, I am looking for software with a user-friendly...
22 July 2024 3,794 1 View
Hey all, I need help testing for multivariate outliers using STATA for my master thesis. The literature recommends the Minimum Covariance Determinant (MCD) (Verardi & Dehon, 2010). I found the...
22 July 2024 8,821 2 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View
Hi all, Do you know how to plot this figure? I found many of them in Nature journals but have not figured out how to make them. Which software/tool do you suggest? Thank you very much.
15 July 2024 8,384 2 View
