A technique for orbital exponent optimiz
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G. M. Loubriel; R. G. Selsby
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Article
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1974
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John Wiley and Sons
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English
⚖ 497 KB
## Abstract A technique for Slater orbital exponent optimization in an HFSCFLCAOMO calculation is proposed in which orbital exponent variation is incorporated into the SCF scheme. This is accomplished by rewriting Slater's rules so that the shielding terms depend on the molecular charge distribu