Gaussian molecular orbital calculations
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L. J. Massa; S. Ehrenson; M. Wolfsberg
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Article
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1970
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John Wiley and Sons
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English
โ 306 KB
## Abstract Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C~2~H. The best total energies obtained for these geometries were โ78.170692 a.u. and โ78.170674 a.u. respectively, corresponding to a barri