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Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties
Abstract
The basis set polarization approach is applied to the generation of medium-size polarized GTO/CGTO basis sets for accurate calculations of molecular dipole moments and polarizabilities. The polarized basis sets determined in this paper for H and C through F are employed in SCF HF and MBPT calculations of dipole moments and polarizabilities of FH, H 2 O, NH 3, and CH 4. The excellent results obtained at both the SCF HF and MBPT(4) levels of approximation indicate that the present basis sets can be employed for the accurate high-level correlated studies of relatively large molecules The use of those basis sets in calculations of intermolecular interactions is also discussed.
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Cited by
Tozer, D. J., & Handy, N. C. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477711 · Cited by 963
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Henderson, T. M., Izmaylov, A. F., Scalmani, G., & Scuseria, G. E. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3185673 · Cited by 555
Hickey, A. L., & Rowley, C. N. (2014) · The Journal of Physical Chemistry A · doi:10.1021/jp502475e · Cited by 319
Craddock, T. J. A., Kurian, P., Preto, J., Sahu, K., Hameroff, S. R., Klobukowski, M., & Tuszynski, J. A. (2017) · Scientific Reports · doi:10.1038/s41598-017-09992-7 · Cited by 109
Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies
Reiher, M. (2022) · Israel Journal of Chemistry · doi:10.1002/ijch.202100101 · Cited by 29
Metadata
- Authors
- Sadlej, A. J.
- Venue
- Collection of Czechoslovak Chemical Communications
- Published
- 1988
- Volume
- 53
- Issue
- 9
- Pages
- 1995-2016
- ISSN
- 0010-0765 (ISSN-L)
- 1212-6950
- OpenAlex
- W3006789192
- Cited by
- 1,052
- References
- 0
- FWCI
- 12.12
- Type
- journal article
- Language
- en
- Open access
- closed
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- Sadlej, A. J. (1988). Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties. Collection of Czechoslovak Chemical Communications. https://doi.org/10.1135/cccc19881995
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