TURBOMOLE Users Forum
TURBOMOLE Modules => Escf and Egrad => Topic started by: kmlin on March 22, 2010, 04:59:41 PM
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Dear all,
When I use TDDFT to calculate the excited states of C20 chain, the escf.out file has several excitations. Each excitation includes several contributions. For example, 5 singlet a2u excitation includes 5e1g a -> 6e1u b |coeff|^2*100=37.6, 5e1u b -> 5e1g b |coeff|^2=32.5 and so on.
If the position of the hole is specified (X0,Y0,Z0), the two body wave function of electron-hole pair is
phi(X,Y,Z)=C1*5e1g_a(X0,Y0,Z0)*6e1u_b(X,Y,Z)+C2*5e1u_b(X0,Y0,Z0)*5e1g_b(X,Y,Z)+... .
Where 5e1g_a, 6e1u_b, 5e1u_b and 5e1g_b mean the wave function of the MOs which can be obtained by adding the keyword $pointval 100-103 in the control file. C1 and C2 are the coefficients of weighting.
My question is how to obtain the coefficients C1 and C2. I think the |coeff|^2=37.6 is calculated by using C1. Could you please tell me where I can find C1 or C2 in output files? Thanks and best wishes,
Ken-Ming Lin