In the case of ultrasonic measurements done experimentally using some polymer blends can gaussian help in anyway to get computational predictions?

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How to measure the cavity present in an organic molecule ?

Dear researcher, I wish to learn how to measure a cavity or cavity like arrangements present in an organic molecule. For proteins, many more online websites and softwares were available to...

07 August 2019 899 3 View

How to find dissociation energy for an organic molecule or dye doped metal ligand using Gaussian 09?

Dear Researchers, I have prepared an organic molecule combined with a dye. When it is experimentally exposed to sunlight (Visible or UV), what could be its stability or dissociation. I wish to...

04 May 2019 8,169 4 View

How to create gaussian input file for an organic molecule with metal ligand?

Dear Researchers, I am trying to find how a metal atom interacts with an organic ligand taken and to find its applications towards metal sensing. In this regard, can anyone tell me the different...

03 April 2019 2,263 3 View

Information required about Crystal and Materials studio softwares to study material properties?

May I request any of our research gate mates to tell me the details about the Crystal 09 and Materials studio softwares which are required to calculate material properties? Give me the detail...

05 June 2018 9,330 0 View

Gaussian error termination while doing PBS freq calculation, can anyone help to overcome this?

Dear all, I tried to run Gaussian calculation for Graphene layer from the test file and have successfully optimized it. While I try to calculate the frequencies and other orbital analysis...

04 May 2018 10,131 1 View

PBC calculations are meant for solid state calculations instead of gas phase of any molecules or only crystalline materials?

Dear all, I have a basic clarification regarding PBC calculations. Generally when we perform Gaussian calculations it will be in gas phase. My question is that PBC calculations meant for crystal...

04 May 2018 8,150 1 View

What is the method to obtain bond lengths and bond angles from powder xrd data?

Dear all, I am working with powder samples which are synthesized and some were purchased directly. In this regard, I use Gaussian 09 software to find optimized parameters like bond lengths and...

07 August 2016 3,366 10 View

How to overcome this problem in sharing number of processors of a cpu?

Dear all, I am using a serial version of Gaussian 09 in my institution. In this regard, I want to share multiple processors for my optimization, when I am trying to do so while submitting the job...

06 July 2016 6,574 1 View

How to complete dual dihedral PES scan simultaneously with having redundant coordinates?

Hi all, I have done previously PES scan by simultaneously rotating two dihedrals and have got the gaussian scan grid. Now, I wish to know that using opt=modredundant I have tried to run scan again...

06 July 2016 7,977 4 View

How can I overcome negative frequencies that occur during Gaussian calculations?

How can I overcome negative frequencies that occur during Gaussian calculations?.

07 August 2015 3,947 4 View

Ethylene glycol is newtonian or non newtonian fluid?

Some sources say it is treated as Newtonian as ethylene glycol has a higher viscosity than water, which affects the flow characteristics in simulations. But some also say it is non-Newtonian.

09 August 2024 2,111 2 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

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

How to add viscosity into a hyperelastic material such as Mooney-Rivlin rubber in LS-DYNA?

Hi, I am working on a head FE model and want to try different material types on brain. I read some papers that use Mooney-Rivlin rubber model and wondering if i can add viscosity into it. Is it...

24 July 2024 5,908 0 View

Is it possible to manufacture polypropylene sheets using a biaxial process?

I know that films and other low-thickness laminated products are produced using biaxial orientation, but is there something similar for sheets with a thickness of around 6 mm? Or are they...

21 July 2024 1,559 1 View

Any relation between resin viscosity（mPa*s）and resin relative molecule weight？why the former is used in manufacture?

https://en.wikipedia.org/wiki/Viscosity

21 July 2024 3,089 4 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

What is wrong with my input file?

im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...

16 July 2024 6,040 4 View

Why am I seeing only one initial maximum in torque-time curves for the fusion of PVC in a Brabender?

We're studying the stability and fusion behavior of multiple PVC compounds in a Brabender. After a few trials, we set the temperature at 195 °C and the rotor speed at 70 rpm. Samples differ in...

12 July 2024 2,768 1 View