Analytic expression of the second derivatives of electronic energy for full configuration interaction wave functions |
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| Authors: | Yoshihiro Osamura |
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| Institution: | (1) Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku, 223 Yokohama, Japan |
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| Abstract: | Summary A new analytic second derivative expression of the electronic energy is derived for full configuration interaction (CI) wave functions. This formula is shown to be free from the derivative terms of both CI and MO coefficients. The second-order relationships between CI and MO coefficients for full CI wave functions are also presented. |
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| Keywords: | Analytic energy second derivatives Full CI wave functions |
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