Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon
- Theory, Modeling and Simulation, Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)
The correlation-consistent polarized valence basis sets (cc-pVXZ) for the atoms boron through neon have been extended to treat core and core-valence correlation effects. Basis functions were added to the existing cc-pVXZ sets to form correlation-consistent polarized core-valence sets (cc-pCVXZ) in the usual pattern: Double zeta added (1{ital s}1{ital p}), triple zeta added (2{ital s}2{ital p}1{ital d}), quadruple zeta added (3{ital s}3{ital p}2{ital d}1{ital f}), and quintuple zeta added (4{ital s}4{ital p}3{ital d}2{ital f}1{ital g}). The exponents of the core functions were determined by minimizing the {ital difference} between all-electron and valence-only correlation energies obtained from HF+1+2 calculations on the ground states of the atoms. With the cc-pCVXZ sets, core, core-valence, and valence correlation energies all converge exponentially toward apparent complete basis set (CBS) limits, as do the corresponding all-electron singles and doubles CI energies. Several test applications of the new sets are presented: The first two ionization potentials of boron, the {sup 3}{ital P}--{sup 5}{ital S} separation in carbon, and the {ital {tilde X}} {sup 3}{ital B}{sub 1}--{ital {tilde a}} {sup 1}{ital A}{sub 1} state separation in CH{sub 2}. As expected, correlation effects involving the core electrons of the first row atoms, B--Ne, are small but must be included if high accuracy is required. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.
- Research Organization:
- Pacific Northwest National Laboratory
- DOE Contract Number:
- AC06-76RL01830; FG06-89ER75522
- OSTI ID:
- 115799
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 11 Vol. 103; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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