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

More Karthick Thangavel's questions See All

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

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 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 9,095 3 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

Why might the impedance values for DI water and 0.1X PBS buffer solution exhibit a decreasing and increasing trend, respectively over time (HP 4194A)?

Hello everyone, I'm encountering an issue with my electrochemical impedance spectroscopy (EIS) measurements and would appreciate some insights. Experimental Setup: Electrodes: Gold interdigitated...

05 August 2024 3,783 2 View

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

Why results of ROS flurescence are negative as there was no bacteria within?

Hello. I am working on ROS production of two systems: system A is cerium oxide and hydrogen peroxide, system B is cerium oxide nanoparticle, hydrogen peroxide and potassium bromide. I did some...

04 August 2024 5,974 3 View

How to start a Molecular Dynamics Simulation?

Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...

03 August 2024 3,371 3 View

How to Transform my handy-wavy explanation of why group I/II metals oxides in aqueous solution are basic into a rigorous argument?

I heard an explanation about something being a better proton acceptor or lone pair donor but that doesn't make sense. I couldn't explain in in terms of acid-base theory. The hand-waving way I saw...

03 August 2024 9,918 0 View

Which will be the best software for the Hydration shell analysis with molecular dynamics?

I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?

02 August 2024 3,143 4 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

What is the ionic radius of Hydrogen anion? And how to know the exact ionic radii of the elements?

I'm trying to calculate the tolerance factors of the hydride perovskite and the value calculated by me and the reported values are contradictory. Need more clarity in using the correct ionic radii...

01 August 2024 2,614 1 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 to handle the multiple read keywords in the Gaussian input?

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

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

How to add Europium atomic parameter in autodock?

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

How to install NICplot in Windows?

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

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

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

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

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Why might the impedance values for DI water and 0.1X PBS buffer solution exhibit a decreasing and increasing trend, respectively over time (HP 4194A)?

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

Why results of ROS flurescence are negative as there was no bacteria within?

How to start a Molecular Dynamics Simulation?

How to Transform my handy-wavy explanation of why group I/II metals oxides in aqueous solution are basic into a rigorous argument​?

Which will be the best software for the Hydration shell analysis with molecular dynamics?

Can anyone provide me with molecular docking softwares/ websites?

What is the ionic radius of Hydrogen anion? And how to know the exact ionic radii of the elements?

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

How to Transform my handy-wavy explanation of why group I/II metals oxides in aqueous solution are basic into a rigorous argument?