From owner-chemistry@ccl.net Sun May 6 04:02:00 2012 From: "Javier Cerezo jcb1#,#um.es" To: CCL Subject: CCL:G: TDDFT UVVIS Message-Id: <-46862-120505100218-4797-Rvk/GIof0+lKu4W83LdwyA*_*server.ccl.net> X-Original-From: Javier Cerezo Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 05 May 2012 16:02:06 +0200 MIME-Version: 1.0 Sent to CCL by: Javier Cerezo [jcb1##um.es] Hi They are in the log file at the section corresponding to link914. Every transition is preceded by "Excited State". One way you can get them is > from the command line (unix) typing these two lines: file= grep "Excited State" $file > tmp; while read null null null null null null lambda null osc null; do echo $lambda ${osc##f=}; done${file%.*}_lines.dat; rm tmp The file called contains two columns with band positions (nm) and intensities (osc. strength). Javier El 04/05/12 17:14, William Fernandes will.black.soad_+_gmail.com escribió: > Sent to CCL by: "William Fernandes" [will.black.soad]|[gmail.com] > Hi mrs, > > How can I att the electronic transitions of the UV-VIS spectrum bands calculated with TDDFT in G09? > > Thanks> > -- Javier CEREZO BASTIDA Ph.D. Student Physical Chemistry Universidad de Murcia 30100, Murcia (SPAIN) T: (0034)868887434 From owner-chemistry@ccl.net Sun May 6 12:11:01 2012 From: "matt reish reishme04-#-gmail.com" To: CCL Subject: CCL:G: TDDFT UVVIS Message-Id: <-46863-120506052611-26107-ACTEdPKIE+sjYWLuH8VZ6A^_^server.ccl.net> X-Original-From: matt reish Content-Type: multipart/alternative; boundary=14dae934124f2b3ab604bf5abe89 Date: Sun, 6 May 2012 21:26:05 +1200 MIME-Version: 1.0 Sent to CCL by: matt reish [reishme04 . gmail.com] --14dae934124f2b3ab604bf5abe89 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi, I would additionally recommend the use of GaussSum as an additional means of interpreting TD-DFT output files. http://gausssum.sourceforge.net/ Matthew Reish On Sun, May 6, 2012 at 2:02 AM, Javier Cerezo jcb1#,#um.es < owner-chemistry=ccl.net> wrote: > > Sent to CCL by: Javier Cerezo [jcb1##um.es] > Hi > > They are in the log file at the section corresponding to link914. Every > transition is preceded by "Excited State". One way you can get them is > >> from the command line (unix) typing these two lines: >> > > file=3D > grep "Excited State" $file > tmp; while read null null null null null nul= l > lambda null osc null; do echo $lambda ${osc##f=3D}; > done${file%.*}_lines.dat; rm tmp > > The file called contains two columns with ban= d > positions (nm) and intensities (osc. strength). > > Javier > > El 04/05/12 17:14, William Fernandes will.black.soad_+_gmail.com escribi= =F3: > >> Sent to CCL by: "William Fernandes" [will.black.soad]|[gmail.com] >> Hi mrs, >> >> How can I att the electronic transitions of the UV-VIS spectrum bands >> calculated with TDDFT in G09? >> >> Thanks> >> >> > -- > Javier CEREZO BASTIDA > Ph.D. Student > Physical Chemistry > Universidad de Murcia > 30100, Murcia (SPAIN) > T: (0034)868887434 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --14dae934124f2b3ab604bf5abe89 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,
=A0
I would additionally recommend the use of GaussSum as an ad= ditional means of interpreting TD-DFT output files.=A0 http://gausssum.sourceforge.ne= t/=A0

Matthew Reish

On = Sun, May 6, 2012 at 2:02 AM, Javier Cerezo jcb1#,#= um.es <owner-chemistry=ccl.net> wrote:

Sent to CCL by: Javier Cerezo [jcb1##um.es]
Hi

They are in the log file at the section corresponding to link914. Every tra= nsition is preceded by "Excited State". One way you can get them = is
> from the command line (unix) typing these two lines:

file=3D<gaussian_output.log>
grep "Excited State" $file > tmp; while read null null null nu= ll null null lambda null osc null; do echo $lambda ${osc##f=3D}; done<tm= p>${file%.*}_lines.dat; rm tmp

The file called <gaussian_output_lines.dat> contains two columns with= band positions (nm) and intensities (osc. strength).

Javier

El 04/05/12 17:14, William Fernandes will.black.soad_+_gmail.com escribi=F3:
Sent to CCL by: "William =A0Fernandes" [will.black.soad]|[gmail.com]
Hi mrs,

How can I att the electronic transitions of the UV-VIS spectrum bands calcu= lated with TDDFT in G09?

Thanks>


--
Javier CEREZO BASTIDA
Ph.D. Student
Physical Chemistry
Universidad de Murcia
30100, Murcia (SPAIN)
T: (0034)868887434



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