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

Radial density and electrostatic potential using gaussian 03 ?

I got gaussian 03. I am new to it as well. I want to calculate radial density and electrostatic potential for a radical. unfortunately i am not aware of commands. pl help what should i write...

07 August 2016 1,299 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

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 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

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 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

Access to supercomputer resources in India?

Hello everyone, I want to perform some gaussian calculations and want to use Materials studio for my research work. Can anyone guide me how to get access to supercomputer resources in India for...

15 February 2021 8,264 3 View

Why we use feature normalization before using the Gaussian kernel in SVM?

Support vector machine

09 February 2021 6,405 3 View

Does Gaussian 09W software take too long to give a result if we have a large chemical structure ?

DFT - gaussviev - gaussian09W - HOMO - LUMO

08 February 2021 6,012 5 View

How to calculate enthalpy of formation of Polymers taking into account the terminal end groups?

I am trying to find methods for theoretical calculation of enthalpy of formation of Polymers. till now I have found the oligomeric method (Gaussian) which uses the extrapolation of results from...

05 February 2021 9,707 4 View

How to identify when a gaussian program is about terminate normally?

Dear all, I am trying to optimize a bimetallic complex using # opt=tight b3lyp/lanl2dz scf=qc geom=connectivity. The program is running for around 5 days but the size of the .chk remains same...

05 February 2021 8,721 3 View

I have started a gaussian calculations for DFT analysis of phytochemical, it is showing a error 2070?

I am doing optimization of a phytochemical but when i submitted the file for calculations it shows error 2070. Can anyone please tell me what does it mean? and what should i do to solve it. I have...

30 January 2021 7,932 1 View