Title of article
Analytical energy gradient of the ground, excited, ionized and electron-attached states calculated by the SAC/SAC-CI method
Author/Authors
Nakajima، نويسنده , , Takahito and Nakatsuji، نويسنده , , Hiroshi، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1997
Pages
6
From page
79
To page
84
Abstract
The method of calculating the analytical energy gradients for the ground, excited, ionized and electron-attached states calculated by the SAC (symmetry adapted cluster)/SAC-CI (configuration interaction) method is formulated and implemented. It is adapted with the configuration selection procedure used in the SAC/SAC-CI method. The performance of the method is investigated for the Li2 and CO molecules.
Journal title
Chemical Physics Letters
Serial Year
1997
Journal title
Chemical Physics Letters
Record number
1771744
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