Can someone give suggestions on how to build a molecule on free download software by giving chemical formula as an input?

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How to handle the multiple read keywords in the Gaussian input?

Dear All, I am trying the calculate the ROA calculations on the isotopically labelled forms of a molecule. For ROA and for the selection of isoptopes, i need to specify the input frequency of...

31 December 2018 9,718 1 View

What is reason for the existing covalent bond broken effect while generating the molecular graph using AIM2000?

I am experiencing an error while generating the molecular graph using AIM 2000 Program. When I check from the .sum file, the critical point parameters corresponding to all the covalent bonds are...

07 August 2018 6,938 0 View

Why the bonds or trajectories between the non-bonded atoms in the AIM molecular graph is not straight?

In the atoms in molecules calculation, we get molecular graph which represents the bonds or trajectories between the non-bonded atoms. In some cases, the trajectories between the non-bonded atoms...

07 August 2018 1,023 0 View

How to add Europium atomic parameter in autodock?

In one of ligand molecules, we have Europium atom. Please let me know how the atomic parameters of Europium can be added in autodock.

07 August 2017 6,267 2 View

What does the error "Two-electron integral symmetry is turned on." or "Two-electron integral symmetry is turned off." meant for in Gaussian output?

Dear All, when I optimize the structure without nosymm keyword, the job was terminated with the error "Two-electron integral symmetry is turned on". when I optimized the structure with nosymm...

01 February 2016 899 0 View

How to install NICplot in Windows?

I want to install NICplot in windows to calculate non-covalent interactions. Please anyone kindly assist me in this regard.

31 December 2015 5,789 0 View

Why does the NBO output of Gaussian doesn't give information about hydrogen bonding interactions within the molecule?

In the NBO output, it generally gives energies of n→σ* , σ→σ* interactions, etc. But it doesn't give the energies of hydrogen bonding interactions. Why?

08 September 2015 8,089 2 View

How can I draw 4D gaussian grid plot in Gaussian?

I have choosen three different dihedral angle coordinates for finding the conformational stability of a molecule. When i try to view gaussian grid plot, it shows the plot like a 2D plot (angle is...

06 July 2015 10,333 2 View

How do I find the canonical molecular orbital informations from Gaussian output file?

Dear All, i have gone through the gaussian nbo tutorials and i tried to find the orbital contributions in homo and lumo energy levels. But when i used $nbo cmo $end in the last line of the...

06 July 2015 9,348 16 View

How do we use the option "anharmonic corrections" in Gaussian 09W?

Here i have attached a file which shows the anharmonic correction option available in Gaussian 09W. But i don't know How do we use the option "anharmonic corrections" in Gaussian 09W? hoping to...

04 May 2015 6,927 2 View

How to learn more about SPSS and its Application?

I would like to learn more about SPSS and Its application especially in regards to data analysis. Please suggest me how I can learn more about it. Thank you so much.

11 August 2024 9,101 4 View

Can I base on reverse DNA sequences to perform alignment, convert to amino acids and GenBank submission?

I have reverse sequences (AB1 format), can I base on reverse DNA sequences to perform nucleotide alignment, convert nucleotides to amino acids and deposit the sequence in GenBank database?

11 August 2024 5,138 1 View

Baseline drift in HPLC? What causes this?

Hello, Why do i see this baseline drift when i compare my blank (black) to the sample (blue)? Any suggestions as to why this happened? Thank you!

11 August 2024 3,770 4 View

Text-Communication from the M1 Hand Area using BCI—and then there is Elon Musk?

Willett, Shenoy et al. (2021) have developed a brain computer interface (BCI) that used neural signal collected from the hand area of the motor cortex (area M1) of a paralyzed patient. The...

10 August 2024 7,180 0 View

Has anyone applied Python in the field of textile engineering for data analysis, automation, or smart textiles?

I'm currently exploring the application of Python in textile engineering, specifically in areas like data analysis, process automation, and the development of smart textiles. I'm interested in...

10 August 2024 7,429 2 View

Which Scopus Journal provides the most affordable fees?

"PUBLISHING IN A SCOPUS JOURNAL" Researchers are now at a cross road. The critical need to publish in a Scopus or ISI, etc journal is ever vital. Journal Publication fees must be submitted....

10 August 2024 8,621 1 View

How can I use the cif data obtained from rietveld refinement extracted via gsas2, for microstructural analysis using ETEX software?

09 August 2024 7,718 0 View

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 View

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