CCL: regarding calculation

["Fedor Goumans" <goumans:scm.com>]

 Sent to CCL by: "Fedor  Goumans" [goumans-*-scm.com]
 Dear Anuj,
 (Assuming youre interested in T1-S0:) The phosphorescence wavelength can be
 calculated by optimizing the triplet state. Since T1 is the first state in the
 triplet manifold,
 optimizing with 2 unpaired electrons would work. Then you can calculate the
 T1-S0
 emission by doing a delta-SCF calculation (calculate the energy of a singlet
 closed shell
 on your triplet geometry) or by using TDA or TDDFT - again from an S0 electron
 ground
 state on your triplet geometry. If you include spin-orbit coupling in your TDDFT
 calculation, you may additionally get non-zero oscillator strengths from which
 you can
 calculate radiative lifetimes.
 For an example of how to do that with ADF, see:
 https://www.scm.com/adf-modeling-suite/wizard/organic-electronics/modeling-
 phosphorescent-lifetimes-of-oled-emitters/
 Best wishes,
 Fedor
 On Aug 25, 2017, at 08:43, Anuj Tripathi tranuj]_[gmail.com
 <owner-chemistry[A]ccl.net>
 wrote:
 Sent to CCL by: "Anuj  Tripathi" [tranuj*gmail.com]
 How to calculate PHOSPHORESCENCE computationally?
 Anuj Tripathi
 tranuj(_)gmail.com
 NIT Kurukshterahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txtDr.
 T. P. M. (Fedor) Goumans
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 Software for Chemistry & Materials
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