Nishat Tasnim Liza

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Questions related from Nishat Tasnim Liza

I am running some RI-MP2 jobs for molecules with Fe on Q-Chem and the jobs don't converge. How to achieve convergence? Any suggestion?

The molecules contain Fe, B,C,H, F. The scf energies are very close to converging but they just don't converge. I tried increasing the scf cycles, changing the input geometry etc. I am using the...

29 January 2022 1,924 2 View

How to visualize the external background charges in gaussview?

I am applying background charges in my sp calculation. To be sure that I am placing them in the right coordinates, Is there any way to visualize the background external point charges in Gaussview?...

12 November 2020 6,194 3 View

How to calculate charge transfer integral (J) in a molecule (intramolecular)?

I want to calculate charge transfer integral to transfer one charge from one part of the molecule to another part. what are the proper ways to calculate this? And which software package is good to...

13 November 2019 6,697 3 View

What is the best method (in HF/DFT/CDFT) to calculate the off-diagonal coupling elements in intra-molecular electron transfer?

What is the best method (in HF/DFT/CDFT) to calculate the off-diagonal coupling elements H_12 for electron/hole transfer in a molecule (intra-molecular electron/hole transfer) ? I have used...

23 October 2019 7,152 5 View

Is there any method based on Koopman's theorem to calculate the off-diagonal coupling elements in intra-molecular electron transfer?

Is there any method based on Koopman's theorem to calculate the off-diagonal coupling elements H_12 for electron/hole transfer in a molecule (intra-molecular electron/hole transfer)

22 October 2019 2,825 9 View