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The CIS default settings yield the ground-state dipole moment and the transition dipole moment, but not the excited-state dipole moment. As a result, the force field option was chosen for the JOBTYPE in the Srem block. (Note that this option is not available for ROCIS, and therefore the multipole_field block, along with the finite difference method, has to be utilized in order to compute the excited-state dipole moment.). Both methods, however, were used to compute ground and excited sates dipole moments, for confirmation purposes, yielding exact agreement. While Zindo is not set up to compute dipole moments for charged molecules, Q-Chem is.
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63
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Academic Press: New York and London
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A problem occurred involving the RPA instability at 0 = 90°. Use of the RPA leads to accurate transition properties for many systems, but it can also produce numerical instabilities and complex excitation energies when HF instability occurs. As a result in all the calculations (except EH) we went only up to θ -85° (cf., e.g.: Thouless, D. J. The Quantum Mechanics of Many-Body Systems; Academic Press: New York and London, 1972.).
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