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Ab initio evaluation of the Born correction, Born couplings, and higher derivative matrix elements with Gaussian-lobe orbitals
Y. Zhang, , J.L. Whitten, R.N. Porter
Published in
Volume: 88
Issue: 12
Pages: 7662 - 7670
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 1Sg+ and excited states 1Σ g+ (II), C, C′ 3Πu, and 3Πu (Π) 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. © 1988 American Institute of Physics.
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