How does one apply quasiharmonic correction in Gaussian calculations?

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How does one use optimized geometry output file as input for energy calculation in Gaussian ?

I performed a geometry optimization using M06-2X/6-31G(d). I want to use this optimized geometry for energy calculation using HF/6-311+G9d,p). How do I tell Gaussian to use my output from first...

11 December 2016 10,102 7 View

How does one give input for using M062X/6-311+G(d,p) in water using Gaussian 09W ?

This is my first attempt at using Gaussian 09W. I am trying to replicate some previously published results. I am trying to do geometry optimization using M06-2X level of theory with the 6-311...

11 December 2016 2,570 6 View

How do I save a multistep Gaussian job into individual output files?

I have a multistep Gaussian input file which has 2 different steps. I can save the output in one file but I could not figure out how to automatically save them as separate output files. I can...

11 December 2016 2,167 3 View

How do I generate an input file for transition state search for the attached reaction in Gaussian ?

I am trying to to find out the transition state for the reaction (attached as an image). The reaction has two reactants and one product. 1. I have optimized both the reactants separately using...

11 December 2016 1,622 9 View

How do you get rid of TFA from HPLC purified sample?

I have purified a small organic molecule using 0.1% TFA/Acetonitrile and 0.1% TFA/Water. Now due to the presence of TFA in my solution, I am not able to obtain proper mass using ESI-MS (due to low...

04 May 2014 9,521 8 View

How do I form an ester using pentadflurophenol?

This organic acid also has a relatively non nuclephilic hydroxyl group. I need to activate a carboxylic acid.

03 April 2014 1,073 17 View

How to synthesize Alexa Fluor 488 dye using Carboxyrhodamine 110?

Alexa Fluor 488 dyes are disulfonated analogs of Carboxyrhodamine 110. I have a protocol from a patent by Haugland. Has anyone tried synthesising this via some other method?

03 April 2014 6,827 3 View

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

How do you delete a duplicate pdf for the same paper on ResearchGate?

The first pdf file I uploaded had an error. So I uploaded an updated, corrected pdf of that paper with a different pdf name. I dpon't want the old copy to be download or read.

07 August 2024 9,508 1 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

What is the ionic radius of Hydrogen anion? And how to know the exact ionic radii of the elements?

I'm trying to calculate the tolerance factors of the hydride perovskite and the value calculated by me and the reported values are contradictory. Need more clarity in using the correct ionic radii...

01 August 2024 2,614 1 View

What do you consider to be the most relevant elements of EEG for studying cognitive biases?

I've seen articles that primarily focus on alpha and beta activity in the frontal regions, but these studies often compare healthy subjects with those having various pathologies. I haven't seen a...

31 July 2024 7,259 1 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

How select composition for ods-high entropy alloys?

31 July 2024 2,795 1 View

How to change the version of the article full-text pdf file?

How to change the displayed full article text to its corrected version? In the file on the page of the journal where I published the article, there was an error in the text, the table is...

30 July 2024 3,229 2 View

Zoubair Boulahia

Look at this Good luck.

github.com/bobbypaton/GoodVibes

Pratik Kumar

The script above worked for me. I used this script on a windows machine. I installed python for windows (available free of charge) and then ran the script using

"python GoodVibes.py filename.log -qh truhlar -f 100" without the quotes. Before running this command make sure you have changed the directory in cmd to where GoodVibes.py is stored.