Gourav Das

4 Questions 6 Answers 0 Followers

Questions related from Gourav Das

Is 3A State of a Molecule Equivalent to T1 State?

Greetings everyone, I want to optimize the 3A state of a molecule in Gaussian. So, I have set the multiplicity value 3. However, it is taking a long time. Instead of that can I optimize the...

11 June 2024 4,418 3 View

Autodock Query: How to Freeze the Torsion Angles of Ligand during Docking?

Greetings everyone, I am trying to dock a planar ligand with a receptor molecule using Autodock tool. I want to freeze the torsions of the ligand. So, I changed the number of active torsions to...

08 November 2023 7,605 3 View

How to Calculate Spin-Orbit (SOC) Matrix Elements using ORCA?

Dear all, I need to calculate the value of a fluorophore. Can I use the ground state optimized geometry of the molecule to calculate the value? Also, what is the formula to calculate the total...

13 September 2023 9,621 2 View

How to create the Forcefield Parameter files of Silicon containing Molecules using Antechamber?

I was trying to use antechamber to obtain the mol2 file for a silicon containing molecule. But GAFF2 force field does not have the parameters for silicon and that's why antechamber could not...

11 May 2023 2,469 4 View