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

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