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- W1557728685 abstract "Assuming the monomer wavefunction in the form of a CI expansion in terms of orbitals of the whole dimer, the expression for the Heitler-London interaction energy is analyzed and implemented in the calculations of the He dimer. It is proved that the ‘zeroth-order exchange’ term Δ vanishes if the CI expansion is a full one. If the CI wavefunctions are complete up to n-fold excitations the contributions to Δ can be related only to excitations higher than n-fold ones. If the gaussian orbitals are used the problem of a gaussian asymptotic behaviour of the CI ansatz appears to be effectively circumvented." @default.
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- W1557728685 date "1985-04-10" @default.
- W1557728685 modified "2023-10-17" @default.
- W1557728685 title "Dimer centred basis set in the calculations of the first-order interaction energy with CI wavefunction" @default.
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- W1557728685 doi "https://doi.org/10.1080/00268978500100931" @default.
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