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The performance of the recently developed multi-reference extension of ring coupled cluster doubles is investigated for dispersion energy calculations, applied to the generalized valence bond wave function. The leading-order contribution… Click to show full abstract
The performance of the recently developed multi-reference extension of ring coupled cluster doubles is investigated for dispersion energy calculations, applied to the generalized valence bond wave function. The leading-order contribution to the dispersion energy is shown to have the correct asymptotic behaviour. Illustrative calculations on noble gas dimers are presented.
Keywords:
calculation dispersion;
coupled cluster;
dispersion;
ring coupled;
cluster doubles
Journal Title: Theoretical Chemistry Accounts
Year Published: 2020
Link to full text (if available)
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Journal Title: Theoretical Chemistry Accounts
Year Published: 2020
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!