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• W2045604776 abstract "An optimized basis set of contracted gaussian type functions (CGTF's) for ethylene is obtained by scaling “best-atom” carbon and hydrogen CGTF exponents to minimize the ethylene molecular SCF energy. The optimization gives improvement in energies, net charges, and one-electron properties. When used as a basis for benzene, the ethylene-optimized set gives good agreement with energies and properties computed in an extended CGTF set." @default.
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• W2045604776 modified "2023-09-23" @default.
• W2045604776 title "An optimized minimal contracted-gaussian basis set for organic PI-systems" @default.
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• W2045604776 doi "https://doi.org/10.1016/0009-2614(71)80064-7" @default.
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