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 9,452 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 6,761 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 847 0 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 468 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 5,605 0 View

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

08 September 2015 7,900 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 10,066 2 View

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

06 July 2015 9,087 16 View

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

04 May 2015 6,748 2 View

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

04 May 2015 8,887 3 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

How to calculate Ligand-active site distance in a ligand-protein complex from MD simulation?

I have run a MD simulation of a ligand-protein complex in GROMACS using CHARMM forcefield. Reviewer has asked me to calculate Ligand-activesite distance and binding free energy of ligand with...

27 February 2021 4,703 1 View

Why initial concentration of Pb not the same as calculated one when testing using AAS?

I am currently doing research on the adsorption of heavy metal using magnetic reduce graphene oxide. I use AAS to determine the concentration of the heavy metal. I prepare the Pb solution with...

26 February 2021 9,580 4 View

How to search for crystal structure for material with atomic position labelled?

I am using the crystallographic open database and materials project to search for cif file but the exact structure is not mentioned or how can I deduce that the given structure and atomic position...

23 February 2021 6,723 2 View

Is this the write procedure for acid digestion of soil for heavy metal analysis using AAS?

How to do acid digestion of soil sample with 3:1 aquaregia in an open vessel?

23 February 2021 3,053 7 View

How to remove compound ( Europium complex ) from paraffin oil?

How can I remove my compound from paraffin oil? Mistakenly my compound fell in an oil. Compound = Europium complex

22 February 2021 5,667 2 View

How to formulate Energy minimization in Molecular dynamics simulation for alloys using meam potential?

during MD simulation, the atoms are not moving as per required. The problem (as per my observation) lies in energy minimization technique. upon application of tensile strain in x or y direction,...

22 February 2021 380 5 View

Magnetismic Gravity in the universe?

MAGNETISMIC GRAVITY What is magnetism? Something magnetic has a + and - charge. If 2 + or - are pushed if + and - are pulled. But what is the main reason for this? Why does magnetism have a pull...

21 February 2021 9,538 3 View