Dimer centred basis set in the calculations of the first-order interaction energy with CI wavefunction
作者:
Grzegorz Chałasiński,
Maciej Gutowski,
期刊:
Molecular Physics
(Taylor Available online 1985)
卷期:
Volume 54,
issue 5
页码: 1173-1184
ISSN:0026-8976
年代: 1985
DOI:10.1080/00268978500100931
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
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 ton-fold excitations the contributions to Δ can be related only to excitations higher thann-fold ones. If the gaussian orbitals are used the problem of a gaussian asymptotic behaviour of the CI ansatz appears to be effectively circumvented.
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