Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
12 Mar 2019
12 Mar 2019
Historique:
pubmed:
1
2
2019
medline:
1
2
2019
entrez:
1
2
2019
Statut:
ppublish
Résumé
Local energy decomposition (LED) analysis decomposes the interaction energy between two fragments calculated at the domain-based local pair natural orbital CCSD(T) (DLPNO-CCSD(T)) level of theory into a series of chemically meaningful contributions and has found widespread applications in the study of noncovalent interactions. Herein, an extension of this scheme that allows for the analysis of interaction energies of open-shell molecular systems calculated at the UHF-DLPNO-CCSD(T) level is presented. The new scheme is illustrated through applications to the CH
Identifiants
pubmed: 30702888
doi: 10.1021/acs.jctc.8b01145
pmc: PMC6728066
doi:
Types de publication
Journal Article
Langues
eng
Pagination
1616-1632Références
Am J Med Sci. 1999 Oct;318(4):241-56
pubmed: 10522552
Acc Chem Res. 2001 Feb;34(2):137-44
pubmed: 11263872
Faraday Discuss. 2003;124:365-78; discussion 393-403, 453-5
pubmed: 14527226
J Chem Phys. 2005 Aug 8;123(6):64107
pubmed: 16122300
Phys Chem Chem Phys. 2005 Sep 21;7(18):3297-305
pubmed: 16240044
J Am Chem Soc. 1975 May 14;97(10):2676-81
pubmed: 166106
Phys Chem Chem Phys. 2006 Mar 7;8(9):1057-65
pubmed: 16633586
J Am Chem Soc. 2006 Aug 9;128(31):10213-22
pubmed: 16881651
Inorg Chem. 2006 Sep 4;45(18):7050-2
pubmed: 16933901
Phys Chem Chem Phys. 2006 Dec 28;8(48):5611-28
pubmed: 17149482
J Phys Chem A. 2008 Nov 20;112(46):11824-32
pubmed: 18942804
J Chem Phys. 2008 Aug 28;129(8):084101
pubmed: 19044812
Acc Chem Res. 2009 May 19;42(5):641-8
pubmed: 19296607
J Chem Phys. 2009 Mar 21;130(11):114108
pubmed: 19317532
J Chem Phys. 2009 Aug 14;131(6):064103
pubmed: 19691374
Int J Mol Sci. 2009 Sep 22;10(9):4137-56
pubmed: 19865536
J Am Chem Soc. 2010 May 12;132(18):6498-506
pubmed: 20394428
J Chem Phys. 2010 Apr 14;132(14):144104
pubmed: 20405982
J Chem Phys. 2010 Apr 21;132(15):154104
pubmed: 20423165
Proc Natl Acad Sci U S A. 2010 Nov 30;107(48):20678-85
pubmed: 20956302
J Comput Chem. 2011 May;32(7):1456-65
pubmed: 21370243
Chem Rev. 2012 Jan 11;112(1):385-402
pubmed: 21678899
J Chem Phys. 2011 Dec 7;135(21):214102
pubmed: 22149774
J Chem Phys. 2012 Feb 14;136(6):064101
pubmed: 22360163
PLoS One. 2012;7(3):e33039
pubmed: 22427940
J Chem Phys. 2012 Oct 28;137(16):164104
pubmed: 23126692
J Chem Phys. 2013 Jan 21;138(3):034106
pubmed: 23343267
J Chem Phys. 2013 Feb 21;138(7):074111
pubmed: 23445001
Coord Chem Rev. 2013 Jan 15;257(2):511-527
pubmed: 23471138
J Comput Chem. 2013 Jun 15;34(16):1429-37
pubmed: 23483590
J Chem Phys. 2013 Apr 7;138(13):134119
pubmed: 23574220
Molecules. 2013 Jun 10;18(6):6782-91
pubmed: 23752465
Angew Chem Int Ed Engl. 2013 Sep 23;52(39):10374-7
pubmed: 23868501
J Chem Phys. 2013 Oct 7;139(13):134101
pubmed: 24116546
Chem Rev. 2014 Apr 9;114(7):3919-62
pubmed: 24400737
Angew Chem Int Ed Engl. 2014 May 12;53(20):5122-5
pubmed: 24700693
J Chem Phys. 2014 Jul 7;141(1):014305
pubmed: 25005287
J Am Chem Soc. 2014 Nov 5;136(44):15625-30
pubmed: 25236711
Angew Chem Int Ed Engl. 2015 Feb 23;54(9):2656-60
pubmed: 25656782
Angew Chem Int Ed Engl. 2015 Oct 12;54(42):12274-96
pubmed: 26262562
J Chem Theory Comput. 2015 Sep 8;11(9):4054-63
pubmed: 26575901
J Chem Theory Comput. 2013 May 14;9(5):2151-5
pubmed: 26583708
J Chem Theory Comput. 2014 Aug 12;10(8):3066-73
pubmed: 26588277
J Chem Theory Comput. 2013 Sep 10;9(9):3986-94
pubmed: 26592394
J Chem Theory Comput. 2011 Mar 8;7(3):685-9
pubmed: 26596299
J Chem Theory Comput. 2011 Jan 11;7(1):33-43
pubmed: 26606216
J Chem Theory Comput. 2011 Jan 11;7(1):76-87
pubmed: 26606220
J Chem Theory Comput. 2005 May;1(3):415-32
pubmed: 26641508
J Am Chem Soc. 2016 Feb 10;138(5):1689-97
pubmed: 26762326
J Am Chem Soc. 2016 Feb 10;138(5):1622-9
pubmed: 26771052
J Chem Phys. 2016 Jan 14;144(2):024109
pubmed: 26772556
J Chem Theory Comput. 2015 Apr 14;11(4):1525-39
pubmed: 26889511
Chem Rev. 2016 May 11;116(9):5105-54
pubmed: 27077966
J Phys Chem A. 2016 May 26;120(20):3524-32
pubmed: 27120093
J Chem Theory Comput. 2016 Oct 11;12(10):4778-4792
pubmed: 27564403
J Chem Phys. 2016 Oct 7;145(13):134106
pubmed: 27782424
Chemistry. 2017 Jan 18;23(4):865-873
pubmed: 27809358
J Phys Chem A. 2017 Jan 12;121(1):381-393
pubmed: 27936712
Phys Chem Chem Phys. 2017 Feb 22;19(8):5944-5958
pubmed: 28176997
J Phys Chem A. 2017 Apr 27;121(16):3148-3154
pubmed: 28350172
J Chem Phys. 2017 Apr 28;146(16):164105
pubmed: 28456208
J Phys Chem A. 2017 Jun 8;121(22):4379-4387
pubmed: 28514153
J Chem Theory Comput. 2017 Jul 11;13(7):3220-3227
pubmed: 28605579
J Chem Phys. 2017 Jul 21;147(3):034112
pubmed: 28734285
Proc Natl Acad Sci U S A. 2017 Aug 8;114(32):8487-8492
pubmed: 28739954
J Chem Phys. 2018 Jan 7;148(1):011101
pubmed: 29306283
Angew Chem Int Ed Engl. 2018 Apr 16;57(17):4760-4764
pubmed: 29512254
J Chem Phys. 2018 Mar 28;148(12):124117
pubmed: 29604807
Beilstein J Org Chem. 2018 Apr 25;14:919-929
pubmed: 29765473
J Chem Theory Comput. 2018 Jul 10;14(7):3524-3531
pubmed: 29883118
Chem Sci. 2016 Feb 1;7(2):1174-1184
pubmed: 29910872
J Chem Phys. 2018 Jul 21;149(3):034104
pubmed: 30037259
J Chem Theory Comput. 2018 Sep 11;14(9):4733-4746
pubmed: 30110157
Chemistry. 2018 Dec 17;24(71):18922-18932
pubmed: 30357989
J Chem Theory Comput. 2019 Jan 8;15(1):215-228
pubmed: 30495957
J Am Chem Soc. 2019 Feb 20;141(7):2814-2824
pubmed: 30629883
J Am Chem Soc. 1977 May 25;99(11):3641-6
pubmed: 858871
Phys Rev A Gen Phys. 1988 Sep 15;38(6):3098-3100
pubmed: 9900728
Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
pubmed: 9944570