Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3254836
Keywords
approximation theory; configuration interactions; electron correlations; hydrogen compounds; nitrogen; perturbation theory; potential energy surfaces; wave functions
Funding
- American Chemical Society Petroleum Research Fund [46811-G6]
- U. S. National Science Foundation [CHE-0847295]
- Alfred P. Sloan Research
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Basis set incompleteness error for an arbitrary approximate electronic wave function is robustly reduced using a second-order perturbative correction into a basis of explicitly correlated, internally contracted geminal functions. The Hylleraas functional for the second-order energy correction is evaluated algebraically involving at most a four-electron reduced density matrix and four-electron integrals. By using the R12 technology in combination with screening approximations such a correction only requires a two-electron reduced density matrix and two-electron integrals. Preliminary investigations of potential energy surfaces of hydrogen fluoride and nitrogen molecules at the multireference configuration interaction singles and doubles indicate that with the perturbative correction only an aug-cc-pVDZ basis is necessary to compute correlation energies of an aug-cc-pVQZ quality, or better. The proposed correction, dubbed [2](R12), can in principle be combined with any single reference and multireference method in use today.
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