From owner-chemistry@ccl.net Sat Jul 22 06:06:01 2006 From: "Agalya Govindasamy agalya81{}gmail.com" To: CCL Subject: CCL: TDDFT in gaussian Message-Id: <-32218-060721115207-29618-6+Yk4BWMZmSnZZLGqkai6g!^!server.ccl.net> X-Original-From: "Agalya Govindasamy" Date: Fri, 21 Jul 2006 11:52:06 -0400 Sent to CCL by: "Agalya Govindasamy" [agalya81-x-gmail.com] Dear CCL users, I would like to know about calculating the precentage contribution of excitation coefficients given in the TDDFT output. For example, the following excitation shows mixture of transitions with different excitation coefficients. Excited State 31: Singlet-A 3.6351 eV 341.07 nm f=0.0001 119 ->132 0.11466 124 ->138 0.16417 124 ->140 -0.16712 129 ->138 0.45069 129 ->140 -0.3978 129 ->141 -0.12337 130 ->136 -0.10225 I have seen in some journals, that they have mentioned the coefficients as percentage. Here since there are many transitions, could anyone can please tell me how to calculate the percentage of the coefficients. This may be a stupid question. Does everyone divide the particular coefficient divided by the sum of all the coefficients and then multiplied by 100 to get the percentage value? If that is correct, then how to get percentage value of the coefficient for excitations like the following case Excited State 1: Singlet-A 1.5328 eV 808.90 nm f=0.0287 130 ->132 0.67417 can i mention it as 100%. Thankyou in adavnce From owner-chemistry@ccl.net Sat Jul 22 06:41:00 2006 From: "Neeraj misra misraneeraj..gmail.com" To: CCL Subject: CCL:G: IRC Message-Id: <-32219-060722061002-19655-v3I4JBVkeHmxlyxVUjb7Iw++server.ccl.net> X-Original-From: "Neeraj misra" Date: Sat, 22 Jul 2006 06:10:01 -0400 Sent to CCL by: "Neeraj misra" [misraneeraj---gmail.com] I shall be grateful if anyone could guide me for the following: 1.How to give the input for IRC calculations using GaussianO3W. 2.How many properties can be studied by IRC. Many thanks in advance From owner-chemistry@ccl.net Sat Jul 22 12:57:00 2006 From: "rajesh_chinagandham rajesh_chinagandham,+,rediffmail.com" To: CCL Subject: CCL: ADF- Frequency calculation Message-Id: <-32220-060722125525-20503-JOz924HG+FT3IRQNX5aRoA ~ server.ccl.net> X-Original-From: "rajesh_chinagandham" Content-type: multipart/alternative; boundary="Next_1153587186---0-202.54.124.153-13393" Date: 22 Jul 2006 16:53:07 -0000 MIME-Version: 1.0 Sent to CCL by: "rajesh_chinagandham" [rajesh_chinagandham%rediffmail.com] This is a multipart mime message --Next_1153587186---0-202.54.124.153-13393 Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline hi ..=0AIn ADF. For Frequency calculations ... I have some convergence prob= lems of SCF after 20-25 geometry displacements... (first 10 geometry displ= acements had SCF cov with default criteria..)=0Awhat is the best way of sol= iving this out..=0A=0Athanks in advance =A0=0A=0A=0A --Next_1153587186---0-202.54.124.153-13393 Content-type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline

=0Ahi ..
=0AIn ADF. For Frequency calculations ... I have some conver= gence problems  of SCF after 20-25 geometry displacements... (first 10= geometry displacements had SCF cov with default criteria..)
=0Awhat is = the best way of soliving this out..
=0A
=0Athanks in advance  =0A
=0A
=0A=0A

=0A

=0A=0A --Next_1153587186---0-202.54.124.153-13393-- From owner-chemistry@ccl.net Sat Jul 22 14:32:00 2006 From: "S.I.Gorelsky gorelsky!^!stanford.edu" To: CCL Subject: CCL:G: TDDFT in gaussian Message-Id: <-32221-060722134445-8688-2RDTRT2msSiDENvGEGjzDA!^!server.ccl.net> X-Original-From: "S.I.Gorelsky" Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Sat, 22 Jul 2006 09:47:04 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "S.I.Gorelsky" [gorelsky:_:stanford.edu] The calcuation of %contributions to the excited-state wave functions are automatically calculated if you use SWizard (www.sg-chem.net/swizard) to process your Gaussian TD-DFT output. s.g. On Sat, 22 Jul 2006, Agalya Govindasamy agalya81{}gmail.com wrote: > Sent to CCL by: "Agalya Govindasamy" [agalya81-x-gmail.com] > > Dear CCL users, > > I would like to know about calculating the precentage contribution of excitation coefficients given in the TDDFT output. > > For example, the following excitation shows mixture of transitions with different excitation coefficients. > > Excited State 31: Singlet-A 3.6351 eV 341.07 nm f=0.0001 > 119 ->132 0.11466 > 124 ->138 0.16417 > 124 ->140 -0.16712 > 129 ->138 0.45069 > 129 ->140 -0.3978 > 129 ->141 -0.12337 > 130 ->136 -0.10225 > > I have seen in some journals, that they have mentioned the coefficients as percentage. Here since there are many transitions, could anyone can please tell me how to calculate the percentage of the coefficients. > > This may be a stupid question. > > Does everyone divide the particular coefficient divided by the sum of all the coefficients and then multiplied by 100 to get the percentage value? > > If that is correct, then how to get percentage value of the coefficient for excitations like the following case > > Excited State 1: Singlet-A 1.5328 eV 808.90 nm f=0.0287 > 130 ->132 0.67417 > > can i mention it as 100%. > > Thankyou in adavnce> > > ----------------------------------------------------------------- Dr. S.I. Gorelsky, Department of Chemistry, Stanford University Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA Fax: (650) 960-3912 -----------------------------------------------------------------