| 1:05:06 PM PST - Wed, Dec 5th 2018 |
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Dear all,
I am trying to calculate the absorption spectrum of excited CHBr3 with an extended C-Br bond. CHBr3 is in excited T2, where one HOMO-1 electron is excited to LUMO. I can use the following tag to do it, however, it doesn't necessarily converge to T2 state. Sometimes, it only converges to T1 state.
vectors swap beta 55 56
MAX_OVL
Is it possible to run a first LR-TDDFT calculation with tag CIVECS to export the T2 state and perform the second LR-TDDFT based on the CI vectors from the first step?
If we have to revise the code, what subroutines I should revise?
Thanks a lot!
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