From owner-chemistry@ccl.net Tue Aug 16 08:01:01 2016 From: "Giuseppe Mallia g.mallia++imperial.ac.uk" To: CCL Subject: CCL: MSSC2016 Ab initio Modelling in Solid State Chemistry / 1stDEADLINE Message-Id: <-52341-160816055815-1485-Sn8pi/0nunbLS8NzEJnLuQ[-]server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Tue, 16 Aug 2016 05:58:14 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia[#]imperial.ac.uk] ############################# MSSC2016 - Ab initio Modelling in Solid State Chemistry (London Edition) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ==> MSSC2016 - Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL http://www.imperial.ac.uk/mssc2016 London (UK), September 19-23, 2016 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2016 Ab initio Modelling in Solid State Chemistry http://www.imperial.ac.uk/mssc2016 London Edition (New Users): London (UK), 19 - 23 September 2016 Directors: L. Bernasconi - N.M. Harrison - G. Mallia The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the Theoretical Chemistry Group of the University of Torino, are organizing the 2016 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code". The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL. One of the aims of the workshop is to learn how to run efficiently the CRYSTAL code in parallel, both for the replicated data and the distributed data implementation (Pcrystal versus MPPcrystal). This year we offer to the participants the opportunity to run the tutorial exercises on their clusters, in addition to the local computational resources. If necessary, help in the installation of the binaries, the scripts to run the crystal code and the queue systems will be provided before the workshop. Extended deadline for payment of early bird fees: Friday 19th August ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Deadline for payment of standard fees: Friday 9th September ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From owner-chemistry@ccl.net Tue Aug 16 23:50:00 2016 From: "Michael Morgan michaelmorgan937%gmail.com" To: CCL Subject: CCL:G: triplet TDDFT calculation Message-Id: <-52342-160816234305-10576-9sDBf4KiJxejLsXjyV8+gA#,#server.ccl.net> X-Original-From: "Michael Morgan" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_001C_01D1F80F.6E9F5A30" Date: Tue, 16 Aug 2016 22:42:13 -0500 MIME-Version: 1.0 Sent to CCL by: "Michael Morgan" [michaelmorgan937 .. gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_001C_01D1F80F.6E9F5A30 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear All, Standard TDDFT calculations calculate singlet->singlet excitations. In Gaussian, I can see that for each excitation, =0.000. While I calculate molecules like O2 which the ground state is triplet, I need calculate triplet->triplet excitations by assigning TD=triplet . In output, I found all kinds of values (from 2 to 4). I am confused: for those are not close to 3, are they still spin-allowed therefore experimentally observable? Should I include them if I want to predict an absorption spectrum for the molecule? Thank you very much! Michael ------=_NextPart_000_001C_01D1F80F.6E9F5A30 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear All,

 

Standard = TDDFT calculations calculate singlet->singlet excitations. In = Gaussian, I can see that for each excitation, = <S**2>=3D0.000.

 

While I = calculate molecules like O2 which the ground state is triplet, I need = calculate triplet->triplet excitations by assigning TD=3Dtriplet . =
In output, I found all kinds of <S**2> values (from 2 to 4). I = am confused: for those are not close to 3, are they still spin-allowed = therefore
experimentally observable? Should I include them if I want = to predict an absorption spectrum for the molecule?

 

Thank you = very much!

 

Michael

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