PES of excited states using Guassian ?

how to run PES (relaxed and rigid) of excited states using Gaussian ?

07 August 2018 9,438 4 View

How to calculate Franck Condon integral using Gaussian for anions/ cations say LiH+/ LiH- ?

a detailed steps would be appreciated

05 June 2018 9,458 0 View

How to optimise CI4 using Gaussian 09 ?

To optimise CI4 using Gaussian 09 i need to know what should i write in route setion and molecule speccification as a test, any basis set would suffice the purpose

09 October 2017 3,362 7 View

Normalised GTO primitives exponents and coefficients in Gaussian 03 ?

07 August 2017 3,541 2 View

Gaussian 03 Vs 09

07 August 2017 7,914 3 View

Gaussian 03/09

A molecule in D infinity point group like CO2. i need to work in D2H how can i run using Gaussian 03 to obtain coordinates and other parameters in D2h point group sym similarly C infinity in...

06 July 2017 7,447 16 View

How to calculate excited states using gaussian 03/ GW09

05 June 2017 2,419 4 View

Molecular charge densities and potentail for open and closed shell molecules ?

is there any programme to calculate molecular densities and static potential ? thanks ab

07 August 2016 8,454 0 View

Gaussian 03 and Cubegen ?

can someone please send me input file for water to calculate radial density and potential using Gaussian 03? thanks

05 June 2016 4,260 2 View

Conversion of Gaussian 98 output to 03/ 09 ?

how can Gaussian 98 input files be made compatible with Gaussian 03/ 09 so that the same can be used for calculations

05 June 2016 3,315 2 View

Does anyone know how to plot my station to a section plot on Ocean Data View (ODV)?

I made a vertical section plot with WOA .nc file on ODV, and now I want to plot my stations (csv. file) in it. Does anyone know how to import my points to the section? They are two different...

01 March 2021 3,610 1 View

Does anyone know an alternative product for cardiac Troponin T antibody for Immunofluorescence (Thermo # MA512960)?

We have been using Thermo Fisher anti-cardiac Troponin T antibody for immunofluorescence staining in FFPE mouse heart sections but it was recently discontinued. The literature shows it to be the...

01 March 2021 4,937 1 View

What is the state of the drug inside solid lipid nanoparticles (SLNs)?

I am a little confuse with the mechanism of solid lipid nanoparticles (SLNs). The main point of encapsulating drugs into SLNs is because some drugs have low solubility in water. Therefore, SLNs...

01 March 2021 3,703 3 View

How to assign different material properties to each element in Abaqus ?

Hello, I am writing a python script to generate my model and write the input file. The problem is I have 1000 elements in my mesh and I want to assign different material properties to each...

01 March 2021 9,511 3 View

What are the application of Fixed points thoery in Chemistry.?

It is said that fixed point theory has lot of applications not in the field of mathematics only but also in various areas. So I am looking for applications in Chemistry only..

26 February 2021 3,533 1 View

Which microtomy technique do you suggest for thin and delicate root sectioning ?And, how to preserve and process the roots before sectioning?

We have thin roots of from 1 year old different species of plants. We are looking into anatomical details of the roots. What's the best method to preserve and process the roots once they are...

23 February 2021 1,898 1 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

Is it okay to mention you distributed your qualitrics study link through social media sites?

Just want to be clear and know it is okay to say I have distributed the qualitrics link through social media such as Facebook, Instagram and Twitter to ensure my target audience is reached in my...

21 February 2021 5,143 2 View

Hi all, My research questionnaire has 3 sections each having a mix of yes/no and multiple choice questions. How can I test its reliability ?

The sections are about awareness, practice, and perception regarding waste management. Thanks

20 February 2021 5,722 3 View

How to calculate the Atomic Polar Tensor using DFT ?

Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...

17 February 2021 9,082 3 View