Polarization consistent basis sets. II. Estimating the Kohn–Sham basis set limit
10.1063/1.1465405
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

The performance of the previously proposed polarization consistent basis sets is analyzed at the Hartree–Fock and density functional levels of theory, and it is shown that each step up in basis set quality decreases the error relative to the infinite basis set limit by approximately an order of magnitude. For the largest pc-4 basis set the relative energy error is approximately 10−7, and extrapolation further improves the results by approximately a factor of 2. This provides total atomization energies for molecules with an accuracy of better than 0.01 kJ/mol per atom. The performance of many popular basis sets is evaluated based on 95 atomization energies, 42 ionization potentials and 10 molecular relative energies, and it is shown that the pc-n basis sets in all cases provides better accuracy for a similar or a smaller number of basis functions.

Bibliography

Jensen, F. (2002). Polarization consistent basis sets. II. Estimating the Kohn–Sham basis set limit. The Journal of Chemical Physics, 116(17), 7372–7379.

Authors 1
  1. Frank Jensen (first)
References 63 Referenced 385
  1. {'key': '2024021018172584800_r1'}
  2. {'key': '2024021018172584800_r2'}
  3. 10.1063/1.456153 / J. Chem. Phys. (1989)
  4. 10.1021/jp001507z / J. Phys. Chem. A (2000)
  5. 10.1063/1.479454 / J. Chem. Phys. (1999)
  6. 10.1063/1.1356014 / J. Chem. Phys. (2001)
  7. 10.1103/PhysRevB.33.8800 / Phys. Rev. B (1986)
  8. 10.1103/PhysRevA.38.3098 / Phys. Rev. A (1988)
  9. 10.1103/PhysRevB.37.785 / Phys. Rev. B (1988)
  10. 10.1063/1.476577 / J. Chem. Phys. (1998)
  11. 10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. (1996)
  12. {'key': '2024021018172584800_r9a', 'first-page': '1396', 'volume': '78', 'year': '1997', 'journal-title': 'Phys. Rev. Lett.'} / Phys. Rev. Lett. (1997)
  13. 10.1063/1.464913 / J. Chem. Phys. (1993)
  14. 10.1007/s002140000163 / Theor. Chem. Acc. (2000)
  15. 10.1016/S0009-2614(99)00728-9 / Chem. Phys. Lett. (1999)
  16. 10.1063/1.1373432 / J. Chem. Phys. (2001)
  17. 10.1063/1.477267 / J. Chem. Phys. (1998)
  18. 10.1016/S0009-2614(99)01273-7 / Chem. Phys. Lett. (2000)
  19. 10.1063/1.480732 / J. Chem. Phys. (2000)
  20. 10.1063/1.1347371 / J. Chem. Phys. (2001)
  21. 10.1016/S0009-2614(01)00581-4 / Chem. Phys. Lett. (2001)
  22. 10.1063/1.1342776 / J. Chem. Phys. (2001)
  23. 10.1063/1.1412605 / J. Chem. Phys. (2001)
  24. 10.1063/1.475007 / J. Chem. Phys. (1997)
  25. 10.1063/1.477481 / J. Chem. Phys. (1998)
  26. 10.1002/(SICI)1096-987X(19990115)20:1<63::AID-JCC8>3.0.CO;2-A / J. Comput. Chem. (1999)
  27. 10.1103/PhysRevA.57.189 / Phys. Rev. A (1998)
  28. 10.1016/S0009-2614(99)00898-2 / Chem. Phys. Lett. (1999)
  29. 10.1016/S0009-2614(99)01420-7 / Chem. Phys. Lett. (2000)
  30. 10.1002/(SICI)1096-987X(19990130)20:2<207::AID-JCC3>3.0.CO;2-E / J. Comput. Chem. (1999)
  31. 10.1063/1.1413524 / J. Chem. Phys. (2001)
  32. 10.1016/S0009-2614(99)01419-0 / Chem. Phys. Lett. (2000)
  33. 10.1063/1.478567 / J. Chem. Phys. (1999)
  34. 10.1007/s002140000174 / Theor. Chem. Acc. (2000)
  35. See EPAPS Document No. E-JCPSA6-116-305217 for supplementary tables. This document may be retrieved via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
  36. 10.1016/S0065-3276(08)60203-8 / Adv. Quantum Chem. (1997)
  37. {'key': '2024021018172584800_r23'}
  38. 10.1063/1.470488 / J. Chem. Phys. (1995)
  39. {'key': '2024021018172584800_r24a', 'first-page': '1559', 'volume': '96', 'year': '1999', 'journal-title': 'Mol. Phys.'} / Mol. Phys. (1999)
  40. 10.1016/0009-2614(96)00917-7 / Chem. Phys. Lett. (1996)
  41. 10.1063/1.477422 / J. Chem. Phys. (1998)
  42. 10.1063/1.481336 / J. Chem. Phys. (2000)
  43. {'key': '2024021018172584800_r27'}
  44. 10.1063/1.1672392 / J. Chem. Phys. (1969)
  45. {'key': '2024021018172584800_r29', 'first-page': '2257', 'volume': '56', 'year': '1971', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1971)
  46. 10.1007/BF00533485 / Theor. Chim. Acta (1973)
  47. 10.1063/1.447079 / J. Chem. Phys. (1984)
  48. {'key': '2024021018172584800_r30a', 'first-page': '650', 'volume': '72', 'year': '1980', 'journal-title': 'Theor. Chem. Acc.'} / Theor. Chem. Acc. (1980)
  49. 10.1063/1.1676139 / J. Chem. Phys. (1971)
  50. 10.1063/1.1696113 / J. Chem. Phys. (1965)
  51. 10.1139/v92-079 / Can. J. Chem. (1992)
  52. 10.1103/PhysRevA.60.2840 / Phys. Rev. A (1999)
  53. 10.1063/1.478401 / J. Chem. Phys. (1999)
  54. 10.1063/1.480838 / J. Chem. Phys. (2000)
  55. 10.1063/1.462811 / J. Chem. Phys. (1992)
  56. 10.1063/1.463358 / J. Chem. Phys. (1992)
  57. 10.1016/0166-1280(86)80068-9 / J. Mol. Struct. (1986)
  58. 10.1002/qua.560510612 / Int. J. Quantum Chem. (1994)
  59. 10.1016/S0009-2614(98)00111-0 / Chem. Phys. Lett. (1998)
  60. 10.1063/1.480036 / J. Chem. Phys. (1999)
  61. 10.1063/1.479830 / J. Chem. Phys. (1999)
  62. 10.1063/1.481718 / J. Chem. Phys. (2000)
  63. 10.1063/1.1319644 / J. Chem. Phys. (2000)
Dates
Type When
Created 23 years ago (July 26, 2002, 10:18 a.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 1:35 p.m.)
Indexed 2 weeks, 3 days ago (Aug. 7, 2025, 4:51 a.m.)
Issued 23 years, 3 months ago (May 1, 2002)
Published 23 years, 3 months ago (May 1, 2002)
Published Print 23 years, 3 months ago (May 1, 2002)
Funders 0

None

@article{Jensen_2002, title={Polarization consistent basis sets. II. Estimating the Kohn–Sham basis set limit}, volume={116}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1465405}, DOI={10.1063/1.1465405}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jensen, Frank}, year={2002}, month=may, pages={7372–7379} }