what is the meaning of 1 2 0.5 4 0.5 8 0.5 6 0.5 10 0.5 12 0.5 in geom=connectivity in Gaussian 09w ?
Friends, I want to do docking of a drug molecule to a protein in Autodock. I a want to convert the Gaussian 09w file to Auutodock. But failed. I have the cartesian coordinate data, is it possible...
04 May 2017 9,169 1 View
Gaussian 16 direct calculation of molecular dynamics.
02 March 2017 2,305 1 View
I want to do molecular dynamics study of a small drug molecule with a protein using Gaussian 09W. How can I proceed? Please specify the methods for 1. Process to download protein from...
02 March 2017 6,463 1 View
What is the structure of acetylcholine?
02 March 2017 9,181 0 View
What information can we get from ADMP calculation using Gaussian 09W? There are trajectories and times in fs data. What can we resolve from those data?
31 December 2016 8,710 1 View
Sir, I need the raman spectra of citalopram hydrobromide with the corresponding frequencies. Where can I find it?
09 October 2016 4,248 2 View
Friends, I am in need of the IR spectra of 1,5 dihydroxy 9,10 anthraquinone. Please help.
07 August 2016 3,206 2 View
IR or FTIR Spectra of 1,5 dihydroxy9,10 anthraquinone
07 August 2016 2,448 0 View
I am doing MP2 calculation with scrf model for a hydrogen bonded intramolecuar system. It fails with the statement "UA0: Hydrogen 25 is unbound. Keep it explicit at all point on the UA0: potential...
31 December 2015 340 0 View
How ground state and excited state Proton transfer (shuttle) in keto-enol tautomerism is done with Density Functional Theory using Gaussian 03/09? Please give some references.
11 December 2015 1,775 2 View
Can anyone explain this method? Especially the last statement where it says only at 1.5 to 2.5mins was the MS/MS connected to the UPLC. How is that possible, is it a feature in this specific...
11 August 2024 8,141 3 View
I am analyzing cherts from different sources found within one specific geologic formation using ICP-MS/ES. My committee was asking this question about my analysis. I was not sure how to answer this
05 August 2024 7,902 3 View
I am currently researching the impact of environmental toxins on children's health and would greatly appreciate insights from experts in the field. If you are an expert or researcher working on...
02 August 2024 2,627 1 View
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 can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
I want to know that n-doped side of solar cell is connected with positive or negative electrode.
20 July 2024 1,348 2 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 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
I studying PhD course in Urban design for Health. I need to know in some fileds: residental block, green open space and Transport TOD. I need connect with expert in that fileds.
14 July 2024 1,892 3 View