DFT sofware for molecules?

• What the possible Persistent Organic Pollutants and Heavy metals present in fluorspar, sediments, and water bodies around its mining area?

Approximate concentrations are require in compared with the WHO permissible limts

11 August 2024 2,723 1 View

Basis set and input instruction to calculate HOMO and LUMO using Orca for Imidazolium based organic salts?

Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...

09 August 2024 5,444 7 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

Separation of organic acids-HPLC?

Hello What should be done to separate and identify organic acids in HPC when their RetTime is the same?Like oxalic acid with Propanoic Acid.or acids that have a very close RetTime.

07 August 2024 8,782 3 View

How to convert g/kg Humic acid dose to kg/ha?

I used humic acid at 0.044 g/kg soil in my pot experiment. But finally, I have to recommend kg/ha. Each pot's soil weight was 11 kg. What is the solution?

02 August 2024 7,186 6 View

How to do wavelet transform of EXAFS data?

I want to do wavelet transform of some compounds for their comparative study? Kindly help me in this regard and provide with proper procedure.

31 July 2024 4,170 0 View

How to improve peaks separation in HPLC?

Hi everyone, I'd like to better separate two close peaks coming from a bioconversion sample, I'm currently using a C18 KromaPhase 4,6mm Ø.I. SCHARLAU, particle size (µm): 10, pore size (Å): 100,...

30 July 2024 435 3 View

How can I calculate formation energy using VASP-Ab-initio?

I would like to calculate the formation energy of P2-Na0.67Fe0.5Mn0.5O2 based on DFT, what should I do step by step. Any help would be appreciated. Thanks.

29 July 2024 8,248 2 View

How to separate the stereoisomers compond in reaction mixture?

how to separate the organic reaction stereo isomers compounds are separate from the reaction mixture any simple methods are available

23 July 2024 8,025 4 View

How to perform wavelet transformed Granger causality tests in Matlab?

23 July 2024 6,018 4 View

Md Toufiqur Rahman

Gaussian or Spartan can be used, depending on what level of calculation you want to do.

Sameer Karpe

the below link will help you

https://www.researchgate.net/post/Gaussian_software_equivalent

Derek A Leas

Guassian is the best IMO

Sanjaya Dilhan Lokugama Widanelage

https://www.researchgate.net/post/Is_there_any_alternative_option_for_Gaussian_09

Nawzad A. Abdulkareem

Thanks to all :)

Abhik Paul

Gaussian can be used depending upon the accuracy and level of your calculation.

Osama Rahil

I recommend Abhik 's answer

Best Regards