How to choose scaling factor for split basis sets in Gaussian 09w?

I have used two basis sets together.One is 6-31G+(d,p) and other one is Lanl2dz. NOw How can I choose the scaling factor in theoretical calculation?Need some suggestion to improve my work. I am...

03 April 2018 9,185 0 View

I am working with metal complex biomolecule. I want to split basis set for DFT calculation.But how to do same?

How to split basis functions in Gaussiian 09w? How do we compute molecular parameters ? I am little bit confused .

01 February 2018 9,337 5 View

What is the basic mechanism of interaction of transition metals with biomolecules?

I want to know the structure formation of metal complex biomolecule

06 July 2017 2,087 1 View

Do anyone here can help us in the field of molecular docking?

We have synthesized various metal complexes with different environment around the metals. Now to see the application of synthesized complexes we need this study also. we are also interested in...

01 March 2021 1,899 2 View

Distribution of particles in metal matrix?

How would define the "good" and "poor" distribution of particles within the matrix. Is there a quantitative solution to assess the distribution of the particles, which then having denotation of...

28 February 2021 7,397 8 View

Which transition metal salt precursor is best for doping? Why?

I would like to synthesize a transition metal doped TiO2 via solgel method. Hence, I would like to know which metal salt precursor to choose among Chloride, Nitrate, and Sulphate. A clear...

27 February 2021 4,285 3 View

What software programs can directly simulate Additive Manufacturing Directed Energy Deposition (DED)?

I understand there are a lot of software programs that can simulate DED by going through specific modeling, simulation, and commands. For me, that was time consuming and results were not accurate....

24 February 2021 4,428 3 View

It is necessary to reflux the Schiff base and metal salts to obtain metal complex??

24 February 2021 9,166 3 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

How to calculate stress at the cross section of spherical particles within a matrix?

Hi all, I am currently working on some background calculations before I start a new project related to metal matrix particulate composites. I am trying to find a way to calculate the stress at...

19 February 2021 8,503 3 View

What is the detection limit of ED-XRF technique for transition metals in silicon ?

Hi everybody, please, can someone tell us if the transition metals (W, Fe, Ni, etc ...) in silicon destined for solar cell manufacturing can be detected by ED-XRF technique. Note that the...

18 February 2021 6,231 4 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