Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
Dear Dr. Tien,
I am trying to perform a single point calculation on a large system using the M062x functional and def2-tzvpd basis set. However, I have tried every other convergence method (qc,xqc,yqc) etc and it did not work. However, I lowered the criterion to conver=6, and that seem to work. My question is would it be better if i set the criterion to conver=7 or conver=6 or conver=4? I am not as familiar with the default setting for single point in gaussian, and also not quite sure if increasing the number (hypothetically lets say convergence criterion in gaussian is conver=4) to conver=5 or conver=6, which of those two is less accurate or "relaxed" as compared to the default.
Dear Dr. Tian,
I have two questions 1) do you have any literature recommendations that talk about locally excited vs charge transfer photocatalysts and 2) what are some ways of computationally determining if a photocatalyst is LE or CT?
Thank you
Dear all,
I was wondering if it is possible to perform fragment contributions to hole and electron between ground state and triplet ES (calculated utilizing standard dft, not tddft) of a molecule, or electron difference analysis between the two to analyze charge transfer?. Or is this type of analysis only applicable in vertical excitation?
Thank you
Pages: 1