Analytical energy gradient of the ground, excited, ionized and electron-attached states calculated by the SACrSAC-CI method
نویسندگان
چکیده
The method of calculating the analytical energy gradients for the ground, excited, ionized and electron-attached states Ž . Ž . calculated by the SAC symmetry adapted cluster rSAC-CI configuration interaction method is formulated and implemented. It is adapted with the configuration selection procedure used in the SACrSAC-CI method. The performance of the method is investigated for the Li and CO molecules. q 1997 Elsevier Science B.V. 2
منابع مشابه
Energy gradient method for the ground , excited , ionized , and ž electron - attached states calculated by the SAC symmetry - adapted / ž / cluster r SAC – CI configuration interaction method
A method for calculating the analytical energy gradient of the ground, excited, ionized, and electron-attached states Ž . Ž . calculated by the SAC symmetry-adapted cluster rSAC–CI configuration interaction method was formulated and implemented. This method adapts to the selection procedure of the linked and unlinked operators in the current SACrSAC–CI code. It was applied to various molecules ...
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