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Questions related from Nishat Tasnim Liza
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 1,922 2 View
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 6,191 3 View
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 6,695 3 View
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 7,150 5 View
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 2,823 9 View