From owner-chemistry $#at#$ ccl.net Tue Jul 15 12:29:00 2014 From: "John McKelvey jmmckel|-|gmail.com" To: CCL Subject: CCL:G: Tozer's diagnostic test in Gaussian Message-Id: <-50326-140715122408-8122-l1+5zn3nN7gd/fIkuQHvPQ]-[server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=089e0160c4a0ee068004fe3dd53d Date: Tue, 15 Jul 2014 12:24:02 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel#,#gmail.com] --089e0160c4a0ee068004fe3dd53d Content-Type: text/plain; charset=UTF-8 Might the sum be zero because all the converged DFT MO's are orthogonal? It seems like this orthogonality condition is just what you computed. John McKelvey . On Tue, Jul 15, 2014 at 10:09 AM, J. Phoenix himphoenixCCLa/gmail.com < owner-chemistry(!)ccl.net> wrote: > > Sent to CCL by: "J. Phoenix" [himphoenixCCL_._gmail.com] > Dear CCLs, > > I am trying to compute the Tozer's lambda parameter that relates the > spatial overlap between orbitals in a certain excitation using TDDFT > calculations (JCP, 128, 044118 (2008)). The procedure I am following is to > extract the overlap matrix of AOs in the Gaussian output and then compute > for each MO pair: = sum_i sum_j c_1_i c_2_j , using > the MO coefficients. When coefficients are taken with their sign, I get an > overlap of one between the same MO, and zero between different MOs. > However, when I use the absolute value of the coefficients to compute the > inner product of the moduli, overlaps larger than 1 are obtained in some > cases. > > Is there anything wrong in my procedure for computing the inner product of > the moduli of two orbitals or is not expected to be a value between 0 and 1? > > Thanks in advance, > J.> > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel(!)gmail.com --089e0160c4a0ee068004fe3dd53d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Might the sum be zero because all the converged DFT M= O's are orthogonal?=C2=A0 It seems like this orthogonality condition is= just what you computed.

John McKelvey
.


On Tue, Jul 15, 2014 at 10:09 AM, J. Pho= enix himphoenixCCLa/gmail.com <owne= r-chemistry(!)ccl.net> wrote:

Sent to CCL by: "J. =C2=A0Phoenix" [himphoenixCCL_._gmail.com]
Dear CCLs,

I am trying to compute the Tozer's lambda parameter that relates the sp= atial overlap between orbitals in a certain excitation using TDDFT calculat= ions (JCP, 128, 044118 (2008)). The procedure I am following is to extract = the overlap matrix of AOs in the Gaussian output and then compute for each = MO pair: <Psi_1|Psi_2> =3D sum_i sum_j c_1_i c_2_j <X_i|X_j>, u= sing the MO coefficients. When coefficients are taken with their sign, I ge= t an overlap of one between the same MO, and zero between different MOs. Ho= wever, when I use the absolute value of the coefficients to compute the inn= er product of the moduli, overlaps larger than 1 are obtained in some cases= .

Is there anything wrong in my procedure for computing the inner product of = the moduli of two orbitals or is not expected to be a value between 0 and 1= ?

Thanks in advance,
J.



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--
John McKelvey
10819 = Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel(!)gmail.com --089e0160c4a0ee068004fe3dd53d--