Excited state geometry optimization

Shukla MK, Mishra PC (1999) A gas phase ab initio excited state geometry optimization study of thymine, cytosine and uracil. Chem Phys 240 319... 

Of course, in this case excited-state geometry optimizations should also be performed in the nonequilibrium limit. 

In this limit, excited-state geometry optimizations should be performed with the solvent equilibrium limit, and the solvent contribution to the fluorescence energy (AGem) is given as... 

M. Chiba, T. Tsuneda, and K. Hirao,/. Ghem. Phys., 124, 144106 1-11 (2006). Excited State Geometry Optimizations by Analytical Energy Gradient of Long-Range Corrected Time-Dependent Density Functional Theory. 

The CIS wave function is found by solving for the coefficients 0. Since analytic gradients of CIS energies are available, one can then optimize the geometry of each excited state and also calculate its vibrational frequencies. CIS excited-state geometries and vibrational frequencies are more accurate than CIS vertical excitation energies [J. E. Stanton et al., / Chem. Phys., 103,4160 (1995)]. 

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