Optimization DFT calculation using gaussian 9

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What is the best approach to design an H infinity controller for a linear model of a wind energy conversion system, with the goal of simulating it in Simulink? Any specific methods or tools...

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When i try to convert using convert to tse block it resulting the following response: ModuleNotFoundError: No module named 'tkinter' , any help ?

I currently try to convert Simulink model to Typhoon HIL. I have installed the simulink converter (TSE).The problem arise when i try to convert using convert to tse block it resulting the...

24 October 2023 4,215 3 View

Bayesian Average One reviewer ?

Hi all, I have a database containing the history of personal evaluation of services. I would like to use the Bayesian average to compute the average evaluation for each service, in order to rank...

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How do I design a multi-objective fitness function for use with Multi-objective PSO?

To use multi-objective particle swarm optimization, I need to design a multi-objective fitness function that #maximizes one parameter and #minimizes another parameter at the same time. Is any help...

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Is there a solution to this problem (simulink simulation ) ?

An error occurred while running the simulation and the simulation was terminated Caused by: Auto solver has detected that the Jacobian matrix at time t=0.0 has entries which are not finite. The...

28 August 2022 239 1 View

How can I fix the non-stable capacitance and dissipation factor??

im facing a problem with messing the capacitance and the dissipation factor at 1 kHz with an LCR Meter from Wayne Kerr the idea is to show the impact of temperature on capacitors like at 40° and...

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Is it possible to use a brain sample for histological analysis after immunohistochemical analyzes?

19 April 2019 3,494 5 View

Data transfer cost model ?

Hi I'need to know if exist an data transfer cost model in multi-cloud computing environment. Majority of papers, use: size(dataset) / bandwith, but when you lock for google (for example), it's...

23 March 2019 9,503 0 View

Data intensive web services composition Benchmark ?

Hello I need help about a Benchmark for data intensive web services composition problem. Is there any benchmark? Thkx

15 February 2016 3,660 2 View

Does anyone have experience with calcein labelling on giant clams (adults or juveniles)?

If yes, what concentration and time exposure did you use? Did you label them during day or night-time?

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Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

Hello all, Looking for international reviewer to review Ph.D thesis in wireless sensor network.Can anybody help?

My name is Apurva Saoji. I am a Ph.D scholar in Computer engineering in India. I am looking for international expert in reviewing my PhD thesis, "Competitive Optimization Techniques to Minimize...

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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

Why Orca calculations take too loong?

Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...

25 July 2024 3,364 5 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 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

Should a defect induced structure be optimized in a DFT calculation?

I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...

18 July 2024 1,794 2 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