Novel ab initio self-consistent-field approach to molecular solids under pressure. IV. MP3 and MP4 correlation corrections
- Department of Chemistry, Rutger University, Newark, New Jersey 07102 (USA)
Our previously reported {ital ab} {ital initio} subcell approach for determining the electronic structure of molecular solids and clusters is extended to include correlation at the MP3 and MP4 SDTQ levels. The approach is demonstrated with calculations on solid H{sub 2} at four pressures ({similar to}3{times}10{sup 6}, 1{times}10{sup 6}, 0.5{times}10{sup 6}, and 0.1{times}10{sup 6} atm) for which contributions of correlation at the MP3 and MP4 levels are found to be small ({similar to}1%--3% of the total calculated interaction energy per molecule). It is also demonstrated that a pair potential approach, although providing a poor model for the HF energy, provides reasonable estimates of the MP2, MP3 and MP4 correlation corrections to the interaction energy in solid H{sub 2}, at all pressures studied.
- OSTI ID:
- 6707809
- Journal Information:
- Journal of Chemical Physics; (USA), Vol. 93:3; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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