How to show geometric value of molecules with Gaussview?

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Does there exist a compact (Hausdorff) topological space X such that if F is a connected closed subset of X, either F=X or F={x} for some x in X?

Clearly X is a connected topological space.

18 March 2024 5,465 10 View

How to merge datasets in R by row including only matching records?

Good morning, I have two datasets with the exact same columns. I would like to select rows that have a matching ID between the two datasets (Please, see tables below).I tried to merge datasets...

11 January 2024 1,604 3 View

How do I map and study changes to river morphology (planforms) through time?

I identified a portion of a small river river (~10km) in my region that went through significant physical changes after a recent forest disturbance, with meanders being cut through and new erosion...

18 December 2023 4,969 9 View

Anyone on arXiv.org ready to endorse my preprint?

My paper is titled "a New Mathematical Approach to AI: Semantic Calculus and Dynamic intuitive System". Instead of peer reviewing, this preprint server requires endorsement from previously...

26 November 2023 4,949 0 View

What (free) software for a compound database in med-chem lab ?

This question was asked twice already but it was more thant 6y ago each, I hope there is newcomers in the software scene. What software (as free as possible) could I use to set up a chemical...

01 November 2023 2,714 0 View

How do you handle with missing data in time series?

Good morning, for my research project, I am using school meal data selection. I would like to investigate the children's food selection patterns using multiple time series using the K-means...

02 October 2023 2,829 6 View

What antibiotics is preferrable to inhibit bacterial growth in Fusarium culture?

Hi everyone. I would like to grow Fusarium oxysporum f.sp cubense TR4 on PDA media. I planned to add antibiotics to prevent bacterial contamination. So far as I searched, most people recommended...

17 July 2023 1,504 2 View

How to convert total protein concentration from mg/ml to molarity?

Hi everyone. I have protein with concentration of 0.6 mg/mL The total volume of my protein is 4 mL. Protein size is ~18 kDa How can I convert my total protein concentration to micro...

10 July 2023 8,564 8 View

With a big dataset including only categorical variable, what is the acceptable rate of missing values?

Good afternoon, During the data quality stage, if your dataset includes only categorical variables and as a result, you cannot use imputation methods, to which degree do you judge that the quality...

31 May 2023 3,284 1 View

To investigate and to predict a binary variable, do you use Logistic Regressions or Gradient Boosting Models?

Good afternoon, I would like to share a quick survey. For inference and predictive models with a binary variable, do you prefer to use Binary Logistic Regressions Models or Gradient Boosting...

19 April 2023 3,717 3 View

What software to to generate an acceptable molecular pdb structure for charm gui?

I created a pdb rhamnolipid molecular structure using gaussview and I tried using charmgui to create generate files for my molecular dynamic simulations. But unfortunately, charm gui wont create...

11 March 2024 8,312 1 View

How do I fix the (?s) in gjf file code ?

I was trying to build a g-C3N4 graphitic carbon nitride molecule using Gaussview; however, the file seemed to miss handle specific values representing certain atoms as "?s" and then specifying...

16 January 2024 8,827 1 View

How to perform ADMP calculation using Gaussian 09 package?

I read on the G09 website that ADMP is equivalent to BOMD (Born-Oppenheimer MD) simulation. But it is unclear to me, how to perform it. Is there ant keyword? Can we do it using GaussView?

01 September 2023 330 3 View

Why I encounter errors for TS(QST2) calculation using g09 ?

While computing the TS with semi empirical method, for an imaginary reaction similar to Sn2 I encountered multiple kind of errors. ( also preoptimized the two gjf file before calculation ). I'm...

06 August 2023 1,949 1 View

Can we perform docking the structure of two ligands?

Can we perform docking the structure of two ligands? For example can we dock the structure of ZnO with the structure of any compounds of plant using Gaussian software? If we can do how to perform...

20 July 2023 2,889 3 View

How to interpret the UV-vis spectra obtained by Gaussian software?

What is the relation between excitation energy and maximum absorption wavelength in the UV-vis spectrum? for example, the attached picture is the UV-vis spectrum of CO2, visualized by Gaussview....

17 July 2023 1,754 6 View

How to fix the error "The processing of the last link ended abnormally. All processing has been aborted" in Gaussian software?

I am working on optimizing zinc oxide using gaussian, but am getting the error "The processing of the last link ended abnormally. All processing has been aborted". How to fix this error? I used...

02 July 2023 5,873 5 View

Which structure of ZnO can we use to compare Theoretical work with experimental work?

Can we do the computational studies of ZnO Nanoparticles using Gaussian Software? If yes, Which structure of ZnO can we use to compare Theoretical work with...

29 June 2023 802 3 View

Is there any way to extract intra-molecular distance distribution in a cluster of geometrically optimized cluster of molecules in Gaussian?

Hi is there any way to extract intra-molecular distance distribution in a cluster of geometrically optimized cluster of molecules in Gaussian?

26 April 2023 831 2 View

How to solve the error "Error converting string"file name" to an integer. in Gaussian?

hello Colleagues. i am trying to optimize a structure but i am facing the error shown in the attached picture! can someone help me to solve this issue!i i am using GV 5.0.8 and Gaussian 09

16 March 2023 8,047 2 View

Bojidarka B. Ivanova

Mr. Dion,

You should select two atoms looking at a bond; 3 atomds - angle; 4 - atoms - torsion.

Francois Dion

Thank you for your answers. I was looking for a method to draw the value on the picture, without using image manipulation program.

Nader Zabarjad-Shiraz

Open output file

Results

Bond properties

Show numbers