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Ab initio evaluation of the Born correction, Born couplings, and higher derivative matrix elements with Gaussian‐lobe orbitals

Publication Type : Journal Article

Thematic Areas : Center for Computational Engineering and Networking (CEN)

Source : J. Chem. Phys. 88, 7662-7670, 1988

Url :

Campus : Coimbatore

School : School of Engineering

Center : Center for Computational Engineering and Networking, Computational Engineering and Networking

Department : Center for Computational Engineering and Networking (CEN)

Year : 1988

Abstract : Formulation of the expectations of eight operators required for the evaluation of the Born corrections, the Born couplings, and higher derivatives of the Born–Oppenheimer wave functions are derived for the case of a Gaussian‐lobe orbital (GLO) basis. The relative simplicity of these analytical formulas is a special advantage of GLO and reduces the computer time in these calculations. Some operators treated here require a modification of the Slater rules. As examples of applications of these techniques, ab initio calculations of the orbital stresses and the Born corrections for the ground state X 1Σ+g and excited states 1Σ+g(II), C, C′ 3Πu, and 3Πu(II) of N2 are reported. The obtained results show that the Born correction near the avoided crossing region strongly depends upon the nuclear separation; in this region configuration interaction makes an important contribution.

Cite this Research Publication : Yongfeng Zhang, N. Sukumar, Jerry L. Whitten and Richard N. Porter, “Ab initio Evaluation of the Born Correction, Born Couplings and Higher Derivative Matrix Elements with Gaussian Lobe Orbitals”, J. Chem. Phys. 88, 7662-7670 (1988) IF: 2.952

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