Student or educator? Sign up with your school email and get 6 months of Pro free.
CoChat
Sign Up
Cited by 345

The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

Hohenstein, Edward G., Sherrill, C. David·2010·The Journal of Chemical Physics
DOI 10.1063/1.3426316
Open this paper in CoChat — free account

Abstract

Density fitting (DF) approximations have been used to increase the efficiency of several quantum mechanical methods. In this work, we apply DF and a related approach, Cholesky decomposition (CD), to wave function-based symmetry-adapted perturbation theory (SAPT). We also test the one-center approximation to the Cholesky decomposition. The DF and CD approximations lead to a dramatic improvement in the overall computational cost of SAPT, while introducing negligible errors. For typical target accuracies, the Cholesky basis needed is noticeably smaller than the DF basis (although the cost of constructing the Cholesky vectors is slightly greater than that of constructing the three-index DF integrals). The SAPT program developed in this work is applied to the interactions between acenes previously studied by Grimme [Angew. Chem., Int. Ed. 47, 3430 (2008)], expanding the cases studied by adding the pentacene dimer. The SAPT decomposition of the acene interactions provides a more realistic picture of the interactions than that from the energy decomposition analysis previously reported. The data suggest that parallel-displaced and T-shaped acene dimers both feature a special stabilizing π-π interaction arising from electron correlation terms which are significantly more stabilizing than expected on the basis of pairwise −C6R−6 estimates. These terms are qualitatively the same in T-shaped as in parallel-displaced geometries, although they are roughly a factor of 2 smaller in T-shaped geometries because of the larger distances between the intermolecular pairs of electrons.

Overview

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Integrity signals

Registry

Crossref · 10.1063/1.3426316

Cites

2 of 2 references verified0 citation errors · 0 not checkable

Statistics

Verification

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Citations

Cites

Show all 2 references

Research works printed but not linked: 70

  1. 1984, Principles of Nucleic Acid Structure
  2. 1980, Nucleic Acids Res., 8, 85, 10.1093/nar/8.1.85 · DOI
  3. 1996, J. Phys. Chem., 100, 5590, 10.1021/jp953306e · doi:10.1021/jp953306e
  4. 2001, J. Chem. Phys., 114, 5149, 10.1063/1.1329889 · DOI · Paper page
  5. 2003, J. Am. Chem. Soc., 125, 15608, 10.1021/ja036611j · doi:10.1021/ja036611j
  6. 2006, Phys. Chem. Chem. Phys., 8, 1985, 10.1039/b600027d · DOI · Paper page
  7. 2003, Angew. Chem., Int. Ed., 42, 1210, 10.1002/anie.200390319 · DOI · Paper page
  8. 1985, Science, 229, 23, 10.1126/science.3892686 · DOI · Paper page
  9. 2003, J. Phys. Chem. A, 107, 3918, 10.1021/jp027217v · doi:10.1021/jp027217v
  10. 2006, J. Phys. Chem. A, 110, 10822, 10.1021/jp062740l · DOI · Paper page
  11. 2007, Protein Sci., 16, 2216, 10.1110/ps.073002307 · DOI · Paper page
  12. 2002, New J. Chem., 26, 1740, 10.1039/b207102a · DOI · Paper page
  13. 2008, Chem.-Eur. J., 14, 2542, 10.1002/chem.200701622 · doi:10.1002/chem.200701622
  14. 2008, Phys. Rev. Lett., 101, 115503, 10.1103/PhysRevLett.101.115503 · doi:10.1103/physrevlett.101.115503
  15. 2009, Phys. Chem. Chem. Phys., 11, 5512, 10.1039/b902015b · doi:10.1039/b902015b
  16. 2002, J. Am. Chem. Soc., 124, 3366, 10.1021/ja011490d · DOI · Paper page
  17. 2006, J. Phys. Chem. B, 110, 9720, 10.1021/jp056836b · doi:10.1021/jp056836b
  18. 2009, J. Phys. Chem. B, 113, 11166, 10.1021/jp905765c · doi:10.1021/jp905765c
  19. 1989, Chem. Phys. Lett., 157, 479, 10.1016/S0009-2614(89)87395-6 · DOI · Paper page
  20. 2006, J. Phys. Chem. A, 110, 10656, 10.1021/jp0610416 · DOI
  21. 2007, J. Phys. Chem. A, 111, 3446, 10.1021/jp068635t · doi:10.1021/jp068635t
  22. 2009, J. Phys. Chem. A, 113, 10146, 10.1021/jp9034375 · DOI · Paper page
  23. 1999, J. Chem. Phys., 111, 8330, 10.1063/1.480174 · doi:10.1063/1.480174
  24. 2002, Phys. Chem. Chem. Phys., 4, 3941, 10.1039/b203994j · doi:10.1039/b203994j
  25. 2004, J. Chem. Phys., 121, 10935, 10.1063/1.1811606 · doi:10.1063/1.1811606
  26. 2006, J. Chem. Phys., 125, 074116, 10.1063/1.2336426 · doi:10.1063/1.2336426
  27. 1971, J. Chem. Phys., 55, 1236, 10.1063/1.1676210 · DOI · Paper page
  28. 1976, Int. J. Quantum Chem., 10, 325, 10.1002/qua.560100211 · DOI · Paper page
  29. 1984, J. Chem. Phys., 80, 4378, 10.1063/1.447215 · DOI · Paper page
  30. 1987, Chem. Phys. Lett., 139, 15, 10.1016/0009-2614(87)80143-4 · DOI · Paper page
  31. 1996, J. Phys. Chem., 100, 14316, 10.1021/jp960694r · doi:10.1021/jp960694r
  32. 1994, Chem. Rev., 94, 1887, 10.1021/cr00031a008 · DOI · Paper page
  33. 2001, J. Phys. Chem. A, 105, 646, 10.1021/jp003883p · DOI · Paper page
  34. 2002, Chem. Phys. Lett., 357, 301, 10.1016/S0009-2614(02)00533-X · DOI · Paper page
  35. 2003, Phys. Rev. Lett., 91, 033201, 10.1103/PhysRevLett.91.033201 · DOI · Paper page
  36. 2003, Phys. Chem. Chem. Phys., 5, 5010, 10.1039/b310529f · doi:10.1039/b310529f
  37. 2005, J. Chem. Phys., 123, 214103, 10.1063/1.2135288 · doi:10.1063/1.2135288
  38. 1973, J. Chem. Phys., 58, 4496, 10.1063/1.1679012 · DOI · Paper page
  39. 1977, Int. J. Quantum Chem., Quantum Chem. Symp., 11, 81, 10.1002/qua.560110108 · doi:10.1002/qua.560110108
  40. 1979, J. Chem. Phys., 71, 3396, 10.1063/1.438728 · DOI · Paper page
  41. 1993, Chem. Phys. Lett., 213, 514, 10.1016/0009-2614(93)89151-7 · DOI · Paper page
  42. 1993, Chem. Phys. Lett., 208, 359, 10.1016/0009-2614(93)87156-W · DOI · Paper page
  43. 1994, J. Chem. Phys., 101, 400, 10.1063/1.468148 · doi:10.1063/1.468148
  44. 2002, Phys. Chem. Chem. Phys., 4, 4285, 10.1039/b204199p · DOI · Paper page
  45. 2003, J. Chem. Phys., 118, 8149, 10.1063/1.1564816 · DOI · Paper page
  46. 1977, Int. J. Quantum Chem., 12, 683, 10.1002/qua.560120408 · DOI · Paper page
  47. 1986, Chem. Phys. Lett., 132, 154, 10.1016/0009-2614(86)80099-9 · DOI · Paper page
  48. 2003, J. Chem. Phys., 118, 9481, 10.1063/1.1578621 · DOI · Paper page
  49. 2007, J. Chem. Phys., 126, 194106, 10.1063/1.2736701 · DOI · Paper page
  50. Yarkony, 1995, Modern Electronic Structure Theory, 1132
  51. 1999, J. Phys. Chem. A, 103, 1913, 10.1021/jp9825157 · DOI · Paper page
  52. 2009, J. Chem. Phys., 130, 164106, 10.1063/1.3116103 · DOI · Paper page
  53. 2005, Chem. Phys. Lett., 414, 111, 10.1016/j.cplett.2005.08.048 · doi:10.1016/j.cplett.2005.08.048
  54. 2005, J. Chem. Phys., 122, 014103, 10.1063/1.1824898 · doi:10.1063/1.1824898
  55. 2006, J. Chem. Theory Comput., 2, 400, 10.1021/ct050304h · doi:10.1021/ct050304h
  56. 2009, J. Chem. Theory Comput., 5, 1585, 10.1021/ct900108f · doi:10.1021/ct900108f
  57. 2008, Phys. Chem. Chem. Phys., 10, 2735, 10.1039/b719725j · doi:10.1039/b719725j
  58. 2008, Angew. Chem., Int. Ed., 47, 3430, 10.1002/anie.200705157 · DOI · Paper page
  59. 2010, J. Chem. Phys., 132, 044704, 10.1063/1.3300064 · doi:10.1063/1.3300064
  60. Clementi, 1993, Methods and Techniques in Computational Chemistry: METECC94, 79
  61. 2007, J. Chem. Phys., 127, 114107, 10.1063/1.2777146 · DOI · Paper page
  62. 2008, J. Chem. Phys., 129, 034106, 10.1063/1.2955755 · DOI
  63. 1989, J. Chem. Phys., 90, 1007, 10.1063/1.456153 · DOI · Paper page
  64. 1992, J. Chem. Phys., 96, 6796, 10.1063/1.462569 · DOI · Paper page
  65. 2002, J. Chem. Phys., 116, 3175, 10.1063/1.1445115 · DOI · Paper page
  66. 2000, J. Phys. Chem. A, 104, 2865, 10.1021/jp994408y · DOI · Paper page
  67. 2009, J. Chem. Theory Comput., 5, 1545, 10.1021/ct9000284 · doi:10.1021/ct9000284
  68. 2010, J. Chem. Theory Comput., 6, 747, 10.1021/ct900612k · doi:10.1021/ct900612k
  69. 2007, Org. Biomol. Chem., 5, 741, 10.1039/b615319b · DOI · Paper page
  70. 2006, J. Comput. Chem., 27, 1787, 10.1002/jcc.20495 · DOI · Paper page

Cited by

See all 345

Metadata

Authors
Hohenstein, E. G., & Sherrill, C. D.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2010-05-14
Volume
132
Issue
18
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.3426316
OpenAlex
W2090082574
Cited by
345
References
2
FWCI
7.41
Type
journal article
Language
en
Open access
closed

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

How to cite

Cite CoChat for the checks on this page, and the paper for its own findings.

This page
CoChat. (2026). Citation check: Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes. https://app.cochat.ai/papers/10.1063/1.3426316
The paper
Hohenstein, E. G., & Sherrill, C. D. (2010). Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes. The Journal of Chemical Physics. https://doi.org/10.1063/1.3426316

Data sources

Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.