화학공학소재연구정보센터
Chemical Physics Letters, Vol.350, No.3-4, 351-358, 2001
Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method
A method of calculating analytical energy gradient of high-spin multiplet state by the SAC-Cl (symmetry-adapted-cluster configuration-interaction) method is developed and implemented. This method is expected to be a powerful tool in studying the dynamics and properties of molecules having high spin-multiplicities. Good performance of this method is shown for the quartet states of BH+ and C-2(+) and for the quintet states Of C-2. The SAC-CI general-R method is also 2 extended to the high-spin states, and proved to be useful especially for calculating accurate adiabatic excitation energies of the systems having quasi-degenerate orbital structure.