From owner-chemistry@ccl.net Tue Apr 2 13:53:00 2013 From: "Mohammad Halim mhalim4=-=uwo.ca" To: CCL Subject: CCL: Calculating percentage contribution of an excitation from TDDFT output Message-Id: <-48512-130402133556-16437-i/zFGsH0VoQlUseq2EigBg^_^server.ccl.net> X-Original-From: Mohammad Halim Content-language: en Content-type: multipart/alternative; boundary="Boundary_(ID_KPfDgoLAAgCdGFSZVU5EOA)" Date: Tue, 02 Apr 2013 13:35:49 -0400 MIME-version: 1.0 Sent to CCL by: Mohammad Halim [mhalim4(!)uwo.ca] This is a multi-part message in MIME format. --Boundary_(ID_KPfDgoLAAgCdGFSZVU5EOA) Content-type: text/plain; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Content-disposition: inline Dear Soumen, Follow the procedure already discussed in CCL: If you want the percentage contribution from the pertinent singlet configuration, you must square the printed coefficient and multiply it by 2 x 100. For instance, the contribution from the 129 -> 138 excitation in the first of your examples amounts to 0.45069^2 x 2 x 100 = 40.62%. In your second example, you get for the 130 -> 132 excitation 0.67417^2 x 2 x 100 = 90.90%. take care, ......................................................................................... Mohammad A. Halim PhD Candidate Department of Chemistry(http://www.uwo.ca/chem/) The University of Western Ontario(http://www.uwo.ca/) London, ON, Canada, N6A 5B7 Ph: (519) 661-2111 ext. 86667 Home page: http://ahalim.host56.com/ ............................................................................................. On 04/02/13, "Soumen Ghosh soumenrkmrc08,gmail.com" wrote: > > Sent to CCL by: "Soumen Ghosh" [soumenrkmrc08{=}gmail.com] > Dear All, > I am doing TDDFT calculation on a dinuclear metal complex with each > metal having unpaired electrons.In TDDFT output in G09 software the > coefficients for each excitation is printed. So, I think the square of that > coefficient multiplied by 100 should give the percentage contribution of that > excitation. However, sometimes this coefficient is coming out as more than 1. > What does it signify and how can I handle such situations? > > Regards > Soumen Ghosh > > Soumen Ghosh > soumenrkmrc08*o*gmail.com > IITB,India> > > > -- --Boundary_(ID_KPfDgoLAAgCdGFSZVU5EOA) Content-type: text/html; charset=iso-8859-1 Content-transfer-encoding: quoted-printable Content-disposition: inline =3Ctt=3E Dear Soumen=2C=3Cbr /=3E=3Cbr /=3EFollow the procedure already = discussed in CCL=3A=3Cbr /=3E=3Cbr /=3EIf you want the percentage =3C/tt=3E=3Ctt=3Econtribution from the pertinent singlet configuration=2C= you must square =3C/tt=3E=3Ctt=3Ethe printed coefficient and multiply it by 2 x 100=2E = For instance=2C the =3C/tt=3E=3Ctt=3Econtribution from the 129 -=26gt=3B 138 excitation in = the first of your =3C/tt=3E=3Ctt=3Eexamples amounts to =3C/tt=3E=3Cpre style=3D=22margin=3A 0em=3B=22=3E 0=2E45069=5E2 x 2 x 1= 00 =3D 40=2E62=25=2E In your second example=2C you get for the 130 -=26gt=3B 132 excitation 0=2E67417=5E2 x 2 x 100 =3D 90=2E90=25=2E=3Cbr /=3E=3Cbr /=3Etake care=2C= =3Cbr /=3E=3C/pre=3E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E= =2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E= =2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E= =2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E= =3Cbr /=3EMohammad A=2E Halim=3Cbr /=3EPhD Candidate=3Cbr /=3E=3Ca href=3D= =22http=3A//www=2Euwo=2Eca/chem/=22=3EDepartment of Chemistry=3C/a=3E=3C= br /=3E=3Ca href=3D=22http=3A//www=2Euwo=2Eca/=22=3EThe University of We= stern Ontario=3C/a=3E=3Cbr /=3ELondon=2C ON=2C Canada=2C N6A 5B7=3Cbr /=3E= Ph=3A=3Cspan class=3D=22fixed=22=3E (519) 661-2111 ext=2E 86667=3C/span=3E= =3Cbr /=3EHome page=3A =3Ca href=3D=22http=3A//ahalim=2Ehost56=2Ecom/=22= =3Ehttp=3A//ahalim=2Ehost56=2Ecom/=3C/a=3E=3Cbr /=3E=2E=2E=2E=2E=2E=2E=2E= =2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E= =2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E= =2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E= =2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=2E=3Cbr /=3E=3Cbr /=3E=3Cspan=3E= On 04/02/13=2C =3Cb class=3D=22name=22=3E=26quot=3BSoumen Ghosh soumenrk= mrc08=2Cgmail=2Ecom=26quot=3B =3C/b=3E =26lt=3Bowner-chemistry=40ccl=2En= et=26gt=3B wrote=3A=3C/span=3E=3Cblockquote cite=3D=22mid=3A =26lt=3B-id= =233bt-48511-130402123843-4812-JKaPts2tStVu+ElWoEvH4A=40server=2Eccl=2En= et=22 class=3D=22iwcQuote=22 style=3D=22border-left=3A 1px solid =2300F=3B= padding-left=3A 13px=3B margin-left=3A 0=3B=22 type=3D=22cite=22=3E=3Cd= iv class=3D=22mimepart text plain=22=3E=3Cbr /=3ESent to CCL by=3A =26qu= ot=3BSoumen=A0 Ghosh=26quot=3B =5Bsoumenrkmrc08=7B=3D=7Dgmail=2Ecom=5D=3C= br /=3EDear All=2C=3Cbr /=3E=A0=A0=A0=A0=A0=A0=A0 I am doing TDDFT calcu= lation on a dinuclear metal complex with each =3Cbr /=3Emetal having unp= aired electrons=2EIn TDDFT output in G09 software the =3Cbr /=3Ecoeffici= ents for each excitation is printed=2E So=2C I think the square of that = =3Cbr /=3Ecoefficient multiplied by 100 should give the percentage contr= ibution of that =3Cbr /=3Eexcitation=2E However=2C sometimes this coeffi= cient is coming out as more than 1=2E =3Cbr /=3EWhat does it signify and= how can I handle such situations=3F=3Cbr /=3E=3Cbr /=3ERegards=3Cbr /=3E= Soumen Ghosh=3Cbr /=3E=3Cbr /=3ESoumen Ghosh=3Cbr /=3Esoumenrkmrc08*o*gm= ail=2Ecom=3Cbr /=3EIITB=2CIndia=3Cbr /=3E=3Cbr /=3E=3Cbr /=3E=3Cbr /=3E-= =3D This is automatically added to each message by the mailing script =3D= -=3Cbr /=3ETo recover the email address of the author of the message=2C = please change=3Cbr /=3Ethe strange characters on the top line to the =40= sign=2E You can also=3Cbr /=3Elook up the X-Original-From=3A line in th= e mail header=2E=3Cbr /=3E=3Cbr /=3EE-mail to subscribers=3A CHEMISTRY=40= ccl=2Enet or use=3A=3Cbr /=3E=A0=A0=A0=A0=A0 =3Ca href=3D=22http=3A//www= 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