(CCSD(T)/6-31G(d) + CF//B3LYP/6-311+G(d,p) ) Can someone explain this to me?

I find this formula in an article I do not know what is the point? and how to apply? The corresponding rate constants have been calculated using the transition-state theory (TST) at the...

02 March 2019 5,730 3 View

protocol for obtaind transition state?

I have two A and B reagents. what is the frequency calculation protocol for Gaussian to classify stationary points (minimum and transition state)?

01 February 2019 8,178 4 View

What theoretical studies did you propose by Gaussian?

HELLO if you have a new synthesized compound. What theoretical studies did you propose by Gaussian? (DFT. B3LYP. RMN.MEP. HOMO?.......)

10 November 2017 5,154 6 View

Gaussian 09w error messages?

09 October 2017 4,442 0 View

Is 0 imaginary frequency and (3 YES, 1 NO) satisfied to say that my structure is stable?

01 January 1970 8,348 4 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

Phenol-pH graphic?

We want to use phenol pH graphic to measure the pH of mediums before and after inhibitor application to cells. We have phenol absorbence values at 460, 560 and 720 nm wavelength. When we measure...

20 February 2021 7,700 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

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

What is suitable temperature at reaction mixture of lipase activity assay?

I use para nitrophenyl palmitate substrate with tris buffer ph 8... i read many temperature for Yellow color of para nitro phenol production.. 37 and 50 and 40 at water bath ... I confused as i...

04 February 2021 9,100 5 View

Can you use MTS assay with cells cultured in media containing phenol red?

I am trying to run a cell viability assay with LN229, but these cells are cultured in DMEM which contain phenol red. Is the MTS assay sensitive to the additional of phenol red in the media? If so,...

03 February 2021 9,478 2 View