From owner-chemistry@ccl.net Mon Aug 28 10:04:00 2017 From: "Fedor Goumans goumans-,-scm.com" To: CCL Subject: CCL: regarding calculation Message-Id: <-52957-170828045849-7304-aCQadkONJS2fL5/GTyU6jQ * server.ccl.net> X-Original-From: "Fedor Goumans" Date: Mon, 28 Aug 2017 04:58:46 -0400 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 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 Business Developer Software for Chemistry & Materials Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials