What are the alternative softwares for Gaussian?

More Rajesh Haldhar's questions See All

How much self plagiarism is allowed for the acceptance of research paper?

Does Journal ignore selfplagirism and consider the paper for publication?

09 October 2018 2,075 21 View

How can we study the stability of the corrosion inhibitor?

We always focus on the inhibition efficiency of the inhibitor molecules but never discuss about the stability of the adsorbent molecules. Can we investigate the stability of the inhibitor,...

02 March 2018 7,678 5 View

How much percentage of plagiarism is acceptable in a research paper?

As a journal rejected my paper with plagiarism of 22%, how much % of plagiarism is allowed for the acceptance of a paper?

01 February 2018 8,443 11 View

Can LCMS help to identify the major phytochemical constituents present in a plant extract?

Can LCMS help to verify the presence of different phytochemical constitutes in the plant extract? Because their may be many phytochemical compounds present in the plant extract, can we verify most...

11 December 2017 960 8 View

Can we communicate an article to more than one journal at the same time?

Suppose, I have already communicated a paper to a good journal, But the editor is taking a longer period of time to review process so can I communicate the same paper to any other journal .

11 December 2017 6,693 9 View

Would you allow me to do electrochemical studies in your lab?

Respected Ma'am/Sir,Greetings of the day! With due respect, I bring it to your kind notice that I (Rajesh Haldhar) pursuing PhD in the department of chemistry at Lovely Professional University...

01 January 1970 5,534 2 View

How to calculate the dipole moment of any molecule with the help of any software ?

Help me out to calculate the dipole moment of any larger molecule with the help of any software ?

01 January 1970 5,131 1 View

How can we operate molecular dynamic simulations?

How can we operate Monte Carlo molecular simulations? I have no idea about this operation, kindly assist me step by step.

01 January 1970 6,169 5 View

Which technique will be better for the identification of chemical constituents present in the plant extract, GC-MS or LC-MS?

I need to identify different types of chemical constituents present in the plant extract. Which technique I should follow for best results? Please assist me. Thank You

01 January 1970 5,274 0 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

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 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

I am working on my Master's thesis on the biogeography of the genus Ruagea and I would like to ask, could someone help me to check whether my result?

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

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

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

Which software tools are best for enhancing diagnostic accuracy in chest X-ray imaging using image reconstruction and neural networks?

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

How to test multivariate outlier in STATA?

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

MDCI module in Orca software?

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

Is is possible to calculate the activation energy of Redox Reactions Using Gaussian?

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

Please, from the computational calculations of an organic compounds using Gaussian program?

Using DFT/B3LYP/6-311++G

17 July 2024 7,720 1 View

Bartosz Trzaskowski

If you mean Gaussian for the quanym chemistry, than wikipedia has a very extensive list of similar programs: see https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software

Some of the most commonly used programs with similar features are: Dalton (free for academia), GAMESS/Firefly (free for academia), Jaguar (commercial), NWChem (free) and Orca (free for academia). If I were to choose one based on simialrity to Gaussian I would go with Orca.

Kshira Sagar Sahoo

Dalton,Orca

MD SHARIF KHAN

Orca, NWchem and GAMESS all are seems to good choice, However, NWchem and GAMESS are rich with resources.