Gaussian Optimization Resulting in Unexpected Bend in Structure?

More Kole Joachim's questions See All

How can I separate graphene from amorphous carbon of similar particle sizes?

The starting material is a finely ground powder. Some particles contain more graphene than others.

30 July 2024 3,978 2 View

Why Does Agarose Gel Electrophoresis give this sort of image?

I complexed my sample with DNA and obtained an image. However, the image shows some migration above the actual gel height (shown by arrow). Does anyone have an of what could be the reason for this...

02 November 2023 6,251 3 View

Can anyone help me with possible reason why I could have an over estimate of protons in 1H NMR analysis?

I did a reaction, basically it is the thiol-Michael Addition where I tried to conjugate a -SH group to the double bound of an acrylate group. The reaction was aided with TCEP/TEA as catalyst....

31 August 2023 7,709 4 View

How to calculate the DNA-protein interaction energy from GROMACS MD trajectory ?

How to determine the interaction energy between DNA and protein in a DNA-protein complex for any type of bonded (H-bond) and non-bonded (electrostatic, salt bridge, etc.) interactions?

16 August 2023 2,886 0 View

Why is Hausman Test cannot work on my panel ARDL?

I am doing panel ARDL on STATA and want to run a Hausman Test (command xtpmg) to determine which estimator is most appropriate (MG, PMG or DFE). I first tried PMG vs MG and the result shows...

09 May 2023 8,902 0 View

How to deal with variables integrated of order 2 in panel data?

I have tested IPS unit root for my regression variables. However, one of my variables are still non-stationary after first difference, but stationary at second difference. May I know what are...

04 May 2023 977 2 View

Unit root test for different deterministic trend on dependent variable. What is the suitable test?

Hello, I want to do a panel data analysis. However, I figured that my dependent variables across entities each have different trend (constant, increasing, decreasing). I would like to first do...

01 May 2023 3,280 2 View

JEOL Spiral-ToF?

Hello to the community, We are planning to purchase a Maldi-ToF system to expand our MS capabilities. I have noticed the Spiral-ToF from JEOL. However, the device is probably a niche product at...

16 March 2023 5,936 2 View

Can any one provide me catalog number of LPS and interferen gamma for the stimulation of RAW 264.7 in terms of nitric oxide production?

can any one provide me catalog number of LPS and interferen gamma for the stimulation of RAW 264.7 in terms of nitric oxide production?

02 March 2023 7,965 0 View

Do anyone have Cabbage butterflies (Pieris rapae and Pieris brassicae) in culture?

We are working with ants as biological control agents against cabbage butterflies. In connection with this, we would like to start a culture of both large and small whites (Pieris rapae and Pieris...

14 November 2022 2,079 0 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...

07 August 2024 4,600 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

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

What does absolute and relative ir and raman activity means .and what the measurement formula?

I have ftir from gaussian output file.where ir aand raman are given. However in many research articles value of ir and raman are classified into two portion. Please anyone knows suggest me to how...

11 July 2024 2,498 1 View

What is gaussian input keywords to pe rform NLO, somebody writes #p, polar and other writes polar=enonly and polar =(DCSHG, Cubic)CPHF=RdFREQ?

I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords...

08 July 2024 7,551 1 View

How to apply an external electric field in gaussian 16 or Material studio DMOL3 ?

I need to apply an external electric field to 4-hydroxybenzoic acid to compare the molecule's reactivity descriptors. Could you guide me on how to apply the electric field using Gaussian and...

01 July 2024 4,192 3 View

How to rectify the error l502 in gaussian?

how to rectify that error and also I need some clarification regarding how to put scan in gaussian software

26 June 2024 735 2 View

Mohamed-Mourad Lafifi

Dear Kole,

I suggest you to see links on topic.

https://www.springer.com/gp/book/9789048126866

https://gaussian.com/opt/

https://gaussian.com/wp-content/uploads/dl/gv6.pdf

Best regards

Muhammad Ali

You need to use spherical distribution instead of the elliptic one. I suggest you to use von Mises Fisher or Bingham distribution defined on unit hyper sphere: Article Clustering on the Unit Hypersphere using von Mises-Fisher Di...