Derivative coupling vector

In the -electronic-state adiabatic representation involving real electronic wave functions, the skew-symmetiic first-derivative coupling vector mahix... 

As an example, in a four-electronic-state problem (n = 4) consider the electronic states i = 2 and f = 4 along with the first-derivative coupling vector element Wj4 (Rl) that couples those two states. The ADT matrix ui.4(qx) can... 

We want to choose the ADT matiix U(qx) that either makes the diabatic first-derivative coupling vector matrix W (Rx) zero if possible or that minimizes its magnitude in such a way that the gradient term Vr. x (Rx) in... 

The ADT matrix for the lowest two electronic states of H3 has recently been obtained [55]. These states display a conical intersection at equilateral triangle geometi ies, but the GP effect can be easily built into the treatment of the reactive scattering equations. Since, for two electronic states, there is only one nonzero first-derivative coupling vector, w5 2 (Rl), we will refer to it in the rest of this... 

Figure 3. Transverse (nonremovable) pare of the ab initio first-derivative coupling vector.

Figure 4. Same as Figure 3 for transverse (nonremovable) part of the ab initio 6rst-derivative coupling vector 6, obtained using the all-Dirichlet boundary conditions. 

Cr(CO)5 trajectory. The coordinates of this branching state are defined by the gradient difference and derivative coupling vectors presented in Fig. 8. 

Figure 3. Transverse (nonremovable) part of the ab initio first-derivative coupling vector, tra (p> 4>x) function of (()). for p = 4, 6, and 8 b and (a) 0 = 1° (near-conical intersection...

Figure 3.20 VB structures and branching space (X, GDV and X2 DCV) for fulvene conical intersection. GDV, gradient difference vector DCV, derivative coupling vector.

Figure 3.22 Branching space for the conical intersection of azulene. Xi (the gradient difference vector) is dominated by the change in the transannular bond X2, (the derivative coupling vector) is dominated by the re-aromatization of the rings (similar to benzene).

Levine BG, Coe JD, Martinez TJ. Optimizing conical intersections without derivative coupling vectors application to multistate multireference second-order permrbation theory (MS-CASPT2). J P/tys Chem B. 2008 112 405-413. 

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