Anharmonic Vibrational Frequency Calculations Are Not Worthwhile for Small Basis Sets
Anharmonic calculations using vibrational perturbation theory are known to provide near-spectroscopic accuracy when combined with high-level ab initio potential energy functions. However, performance with economical, popular electronic structure methods is less well characterized. We compare the acc...
Saved in:
Published in | Journal of chemical theory and computation Vol. 9; no. 2; pp. 951 - 954 |
---|---|
Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
United States
American Chemical Society
12.02.2013
|
Online Access | Get full text |
Cover
Loading…
Abstract | Anharmonic calculations using vibrational perturbation theory are known to provide near-spectroscopic accuracy when combined with high-level ab initio potential energy functions. However, performance with economical, popular electronic structure methods is less well characterized. We compare the accuracy of harmonic and anharmonic predictions from Hartree–Fock, second-order perturbation, and density functional theories combined with 6-31G(d) and 6-31+G(d,p) basis sets. As expected, anharmonic frequencies are closer than harmonic frequencies to experimental fundamentals. However, common practice is to correct harmonic predictions using multiplicative scaling. The surprising conclusion is that scaled anharmonic calculations are no more accurate than scaled harmonic calculations for the basis sets we used. The data used are from the Computational Chemistry Comparison and Benchmark Database (CCCBDB), maintained by the National Institute of Standards and Technology, which includes more than 3939 independent vibrations for 358 molecules. |
---|---|
AbstractList | Anharmonic calculations using vibrational perturbation theory are known to provide near-spectroscopic accuracy when combined with high-level ab initio potential energy functions. However, performance with economical, popular electronic structure methods is less well characterized. We compare the accuracy of harmonic and anharmonic predictions from Hartree-Fock, second-order perturbation, and density functional theories combined with 6-31G(d) and 6-31+G(d,p) basis sets. As expected, anharmonic frequencies are closer than harmonic frequencies to experimental fundamentals. However, common practice is to correct harmonic predictions using multiplicative scaling. The surprising conclusion is that scaled anharmonic calculations are no more accurate than scaled harmonic calculations for the basis sets we used. The data used are from the Computational Chemistry Comparison and Benchmark Database (CCCBDB), maintained by the National Institute of Standards and Technology, which includes more than 3939 independent vibrations for 358 molecules. |
Author | Kacker, Raghu N Johnson, Russell D Jacobsen, Ruth L Irikura, Karl K |
AuthorAffiliation | Applied and Computational Mathematics Division Chemical and Biochemical Reference Data Division National Institute of Standards and Technology |
AuthorAffiliation_xml | – name: – name: Applied and Computational Mathematics Division – name: Chemical and Biochemical Reference Data Division – name: National Institute of Standards and Technology |
Author_xml | – sequence: 1 givenname: Ruth L surname: Jacobsen fullname: Jacobsen, Ruth L email: jacobsenruth146@gmail.com – sequence: 2 givenname: Russell D surname: Johnson fullname: Johnson, Russell D – sequence: 3 givenname: Karl K surname: Irikura fullname: Irikura, Karl K – sequence: 4 givenname: Raghu N surname: Kacker fullname: Kacker, Raghu N |
BackLink | https://www.ncbi.nlm.nih.gov/pubmed/26588738$$D View this record in MEDLINE/PubMed |
BookMark | eNptkM9LwzAUgIMo7oce_AckF0EP1aRp0-Q4h1Nh6GFOj-W1TVhH2swkRfbfW93cydN7PD4-Ht8IHbe2VQhdUHJLSUzvysAIiSWDIzSkaSIjyWN-fNipGKCR92tCGEtidooGMU-FyJgYouWkXYFrbFuX-L0uHITatmDwzKnPTrXlFk_BlJ35vXs8cQq_2IA_rAurr1VtFNbW4UUDxuB78LXHCxX8GTrRYLw6388xWs4e3qZP0fz18Xk6mUfAaBoiXUmeQFawQuqMU57GirBMcJkVJJGSkUJUqdRaaCWAMhFTJVVVAIWECU4zNkbXO-_G2f5dH_Km9qUyBlplO5_3SCpJlkjWozc7tHTWe6d0vnF1A26bU5L_VMwPFXv2cq_tikZVB_IvWw9c7QAofb62neuT-X9E3wM8efQ |
CitedBy_id | crossref_primary_10_1021_acs_jpca_0c09341 crossref_primary_10_1039_C8CP06739B crossref_primary_10_1063_1_4994654 crossref_primary_10_1063_1_5132628 crossref_primary_10_1039_D2DT01558G crossref_primary_10_1021_acs_jctc_1c00249 crossref_primary_10_1039_C5RA08307A crossref_primary_10_1021_acs_jctc_8b01070 crossref_primary_10_1007_s11224_024_02333_1 crossref_primary_10_1021_acs_jpclett_4c00597 crossref_primary_10_1016_j_molstruc_2020_129147 crossref_primary_10_1016_j_saa_2017_05_051 crossref_primary_10_1063_5_0176552 crossref_primary_10_3390_molecules28237761 crossref_primary_10_1021_acs_jpca_7b01856 crossref_primary_10_1002_poc_4316 crossref_primary_10_1016_j_ccr_2015_03_019 crossref_primary_10_1021_acs_chemrev_5b00736 crossref_primary_10_1016_j_molliq_2021_116735 crossref_primary_10_1021_jp509980w crossref_primary_10_1039_D1CP05345K crossref_primary_10_1093_mnras_stad1717 crossref_primary_10_1002_aic_15781 crossref_primary_10_1039_C9CP04571F crossref_primary_10_1021_acs_jpcc_9b05699 crossref_primary_10_1007_s11224_019_01437_3 crossref_primary_10_1016_j_molstruc_2021_131159 crossref_primary_10_1002_chir_23042 crossref_primary_10_3390_min9030141 crossref_primary_10_1063_1_5093767 crossref_primary_10_1021_acs_jpca_2c08580 crossref_primary_10_1080_00268976_2020_1828634 crossref_primary_10_1002_cphc_202300915 crossref_primary_10_3390_molecules27185829 crossref_primary_10_1021_jp505344a crossref_primary_10_1016_j_physe_2015_11_013 crossref_primary_10_1021_acs_cgd_4c00042 crossref_primary_10_1039_C8CP05934A crossref_primary_10_1007_s00894_024_05841_3 crossref_primary_10_1002_asia_202001228 crossref_primary_10_1016_j_jms_2022_111660 crossref_primary_10_1039_C8CP02064G crossref_primary_10_1016_j_molstruc_2014_06_010 crossref_primary_10_1080_00268976_2015_1007106 crossref_primary_10_1063_5_0055506 crossref_primary_10_1016_j_jct_2013_12_018 crossref_primary_10_1021_acscombsci_9b00028 |
Cites_doi | 10.1021/ct100326h 10.1063/1.1637580 10.1063/1.1494978 10.1021/ct100244d 10.1063/1.3581022 10.1021/jp960976r 10.1016/0009-2614(74)85096-7 10.1002/jcc.23073 10.1002/jcc.20654 10.1021/jp013084m 10.1080/01442350600679347 10.1021/jp301670f 10.1007/s002140000204 10.1063/1.469681 10.1016/S1386-1425(97)00022-X 10.1063/1.2236112 10.1080/0144235031000124163 10.1021/jp052793n 10.1021/jp048233q 10.1039/b618764a |
ContentType | Journal Article |
Copyright | Copyright © 2013 American Chemical
Society |
Copyright_xml | – notice: Copyright © 2013 American Chemical Society |
DBID | NPM AAYXX CITATION 7X8 |
DOI | 10.1021/ct300293a |
DatabaseName | PubMed CrossRef MEDLINE - Academic |
DatabaseTitle | PubMed CrossRef MEDLINE - Academic |
DatabaseTitleList | PubMed MEDLINE - Academic |
Database_xml | – sequence: 1 dbid: NPM name: PubMed url: https://proxy.k.utb.cz/login?url=http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed sourceTypes: Index Database |
DeliveryMethod | fulltext_linktorsrc |
Discipline | Chemistry |
EISSN | 1549-9626 |
EndPage | 954 |
ExternalDocumentID | 10_1021_ct300293a 26588738 a353501156 |
Genre | Journal Article |
GroupedDBID | 4.4 53G 55A 5GY 7~N AABXI ABMVS ABUCX ACGFS ACIWK ACS AEESW AENEX AFEFF ALMA_UNASSIGNED_HOLDINGS AQSVZ CS3 D0L DU5 EBS ED ED~ EJD F5P GNL IH9 J9A JG JG~ LG6 P2P RNS ROL UI2 VF5 VG9 W1F 5VS ABJNI ABQRX ADHLV AHGAQ BAANH CUPRZ GGK NPM AAYXX CITATION 7X8 |
ID | FETCH-LOGICAL-a315t-fd964a7b3b9f761652e0378697b049930b8d59ff8fe8a13821e9edba1a4386173 |
IEDL.DBID | ACS |
ISSN | 1549-9618 |
IngestDate | Sat Aug 17 02:19:23 EDT 2024 Fri Aug 23 03:41:56 EDT 2024 Tue Aug 27 13:44:12 EDT 2024 Thu Aug 27 13:42:50 EDT 2020 |
IsPeerReviewed | true |
IsScholarly | true |
Issue | 2 |
Language | English |
LinkModel | DirectLink |
MergedId | FETCHMERGED-LOGICAL-a315t-fd964a7b3b9f761652e0378697b049930b8d59ff8fe8a13821e9edba1a4386173 |
Notes | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
PMID | 26588738 |
PQID | 1735907493 |
PQPubID | 23479 |
PageCount | 4 |
ParticipantIDs | proquest_miscellaneous_1735907493 crossref_primary_10_1021_ct300293a pubmed_primary_26588738 acs_journals_10_1021_ct300293a |
ProviderPackageCode | JG~ 55A AABXI GNL VF5 7~N VG9 W1F ACS AEESW AFEFF ABMVS ABUCX IH9 AQSVZ ED~ UI2 |
PublicationCentury | 2000 |
PublicationDate | 2013-02-12 |
PublicationDateYYYYMMDD | 2013-02-12 |
PublicationDate_xml | – month: 02 year: 2013 text: 2013-02-12 day: 12 |
PublicationDecade | 2010 |
PublicationPlace | United States |
PublicationPlace_xml | – name: United States |
PublicationTitle | Journal of chemical theory and computation |
PublicationTitleAlternate | J. Chem. Theory Comput |
PublicationYear | 2013 |
Publisher | American Chemical Society |
Publisher_xml | – name: American Chemical Society |
References | Christiansen O. (ref8/cit8) 2007; 9 Pople J. A. (ref1/cit1) 1981; 15 Barone V. (ref16/cit16) 2004; 120 Scott A. P. (ref2/cit2) 1996; 100 Frisch M. J. (ref17/cit17) 2010 Matsunaga N. (ref7/cit7) 2002; 117 Daněček P. (ref9/cit9) 2007; 28 Halls M. D. (ref20/cit20) 2001; 105 Bowman J. M. (ref12/cit12) 2003; 22 Martin J. M. L. (ref6/cit6) 1995; 103 McCoy A. B. (ref11/cit11) 2006; 25 Alecu I. M. (ref3/cit3) 2010; 6 Botschwina P. (ref10/cit10) 1974; 29 Irikura K. K. (ref24/cit24) 2005; 109 Bauschlicher C. W. (ref19/cit19) 1997; 53 ref4/cit4 Rauhut G. (ref14/cit14) 2006; 125 Sinha P. (ref22/cit22) 2004; 108 Laury M. L. (ref23/cit23) 2012; 33 Pernot P. (ref25/cit25) 2011; 134 Yoshida H. (ref21/cit21) 2002; 106 Johnson R. D. (ref15/cit15) 2010; 6 Hanson-Heine M. W. D. (ref13/cit13) 2012; 116 Barone V. (ref5/cit5) 2005; 122 |
References_xml | – volume: 6 start-page: 2872 year: 2010 ident: ref3/cit3 publication-title: J. Chem. Theory Comput. doi: 10.1021/ct100326h contributor: fullname: Alecu I. M. – volume: 120 start-page: 3059 year: 2004 ident: ref16/cit16 publication-title: J. Chem. Phys. doi: 10.1063/1.1637580 contributor: fullname: Barone V. – volume: 117 start-page: 3541 year: 2002 ident: ref7/cit7 publication-title: J. Chem. Phys. doi: 10.1063/1.1494978 contributor: fullname: Matsunaga N. – volume: 6 start-page: 2822 year: 2010 ident: ref15/cit15 publication-title: J. Chem. Theory Comput. doi: 10.1021/ct100244d contributor: fullname: Johnson R. D. – ident: ref4/cit4 – volume: 134 start-page: 167101:1 year: 2011 ident: ref25/cit25 publication-title: J. Chem. Phys. doi: 10.1063/1.3581022 contributor: fullname: Pernot P. – volume: 100 start-page: 16502 year: 1996 ident: ref2/cit2 publication-title: J. Phys. Chem. doi: 10.1021/jp960976r contributor: fullname: Scott A. P. – volume: 29 start-page: 580 year: 1974 ident: ref10/cit10 publication-title: Chem. Phys. Lett. doi: 10.1016/0009-2614(74)85096-7 contributor: fullname: Botschwina P. – volume-title: Gaussian 09 year: 2010 ident: ref17/cit17 contributor: fullname: Frisch M. J. – volume: 33 start-page: 2380 year: 2012 ident: ref23/cit23 publication-title: J. Comput. Chem. doi: 10.1002/jcc.23073 contributor: fullname: Laury M. L. – volume: 28 start-page: 1617 year: 2007 ident: ref9/cit9 publication-title: J. Comput. Chem. doi: 10.1002/jcc.20654 contributor: fullname: Daněček P. – volume: 106 start-page: 3580 year: 2002 ident: ref21/cit21 publication-title: J. Phys. Chem. A doi: 10.1021/jp013084m contributor: fullname: Yoshida H. – volume: 15 start-page: 269 year: 1981 ident: ref1/cit1 publication-title: Int. J. Quantum Chem., Symp. contributor: fullname: Pople J. A. – volume: 25 start-page: 77 year: 2006 ident: ref11/cit11 publication-title: Int. Rev. Phys. Chem. doi: 10.1080/01442350600679347 contributor: fullname: McCoy A. B. – volume: 116 start-page: 4417 year: 2012 ident: ref13/cit13 publication-title: J. Phys. Chem. A doi: 10.1021/jp301670f contributor: fullname: Hanson-Heine M. W. D. – volume: 105 start-page: 413 year: 2001 ident: ref20/cit20 publication-title: Theor. Chem. Acc. doi: 10.1007/s002140000204 contributor: fullname: Halls M. D. – volume: 103 start-page: 2589 year: 1995 ident: ref6/cit6 publication-title: J. Chem. Phys. doi: 10.1063/1.469681 contributor: fullname: Martin J. M. L. – volume: 53 start-page: 1225 year: 1997 ident: ref19/cit19 publication-title: Spectrochim. Acta, Part A doi: 10.1016/S1386-1425(97)00022-X contributor: fullname: Bauschlicher C. W. – volume: 125 start-page: 054308:1 year: 2006 ident: ref14/cit14 publication-title: J. Chem. Phys. doi: 10.1063/1.2236112 contributor: fullname: Rauhut G. – volume: 22 start-page: 533 year: 2003 ident: ref12/cit12 publication-title: Int. Rev. Phys. Chem. doi: 10.1080/0144235031000124163 contributor: fullname: Bowman J. M. – volume: 122 start-page: 014108:1 year: 2005 ident: ref5/cit5 publication-title: J. Chem. Phys. contributor: fullname: Barone V. – volume: 109 start-page: 8430 year: 2005 ident: ref24/cit24 publication-title: J. Phys. Chem. A doi: 10.1021/jp052793n contributor: fullname: Irikura K. K. – volume: 108 start-page: 9213 year: 2004 ident: ref22/cit22 publication-title: J. Phys. Chem. A doi: 10.1021/jp048233q contributor: fullname: Sinha P. – volume: 9 start-page: 2942 year: 2007 ident: ref8/cit8 publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/b618764a contributor: fullname: Christiansen O. |
SSID | ssj0033423 |
Score | 2.3304389 |
Snippet | Anharmonic calculations using vibrational perturbation theory are known to provide near-spectroscopic accuracy when combined with high-level ab initio... |
SourceID | proquest crossref pubmed acs |
SourceType | Aggregation Database Index Database Publisher |
StartPage | 951 |
Title | Anharmonic Vibrational Frequency Calculations Are Not Worthwhile for Small Basis Sets |
URI | http://dx.doi.org/10.1021/ct300293a https://www.ncbi.nlm.nih.gov/pubmed/26588738 https://search.proquest.com/docview/1735907493 |
Volume | 9 |
hasFullText | 1 |
inHoldings | 1 |
isFullTextHit | |
isPrint | |
link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwhV3JTsMwELWqcoAL-1KWyizXlHhJ4hxLoKqQ6KUUeotsxxaIkqImPcDXY2epQFC4JyNrxvG8yYzfA-BCMiqJga2myNG-Q33b32V-6EhBEBfCYI6CSulu4PdH9HbsjRvgfEkHH6NLmRPbOiIGBK1gOzlo8U80rI9bYinsClJUaqkmEavpg76-alOPzL6nniV4ssgrvQ1wXd_OKcdJXjrzXHTkx0-yxr-WvAnWK1wJu-VG2AINlW6D1aiWc9sBo25qWaotEy58sDVy-RMQ9mblMPU7jPhEVmJemTGk4GCaw8dCbv3JnB3QwFs4fOWTCbzi2XMGhyrPdsGod3Mf9Z1KU8HhBHm5o5PQpzwQRIQ68JHvYeWSwEQnELb4Ia5giRdqzbRi3PITIhWqRHDEKWEG7ZA90EynqToAUHpYJswlmGvLSIM5dzXVnIfUFOi-1C3QNk6Pq28ii4t2N0bxwjstcFbHI34ruTV-e-i0jlRsPGbbGTxV07mxFxDPlvYhaYH9MoQLM9gAKxYQdvjfGo7AGi4ELqzEyzFo5rO5OjEwIxftYpt9AiGHyfo |
link.rule.ids | 315,786,790,2782,27109,27957,27958,57093,57143 |
linkProvider | American Chemical Society |
linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwjV3JTsMwELUQHMqFfSlLMYhrShNncY4loirQ9tIWeots1xaIkqImPcDXM3aSsggE92Q0mnE8bzL2ewidC-oKArAVmhzlW66v57vUDy3Bic04B8xhqJS6Pb89dG9G3qigydF3YcCJFCylZoj_wS5gX4iM6AkSASy04gXQh2sYFPXLXZdoJjvDjepqxkmblixCn1_VFUikXyvQL7DSlJfWeq5TZBwzp0qe6vOM18XbN87G_3m-gdYKlImb-bLYREsy2UKVqBR320bDZqI5qzUvLr7THXP-SxC3ZvnR6lccsYkopL1SMCRxb5rheyO-_gA7CQawi_vPbDLBlyx9THFfZukOGrauBlHbKhQWLEZsL7PUOPRdFnDCQxX4tu85skECyFXAdStEGpyOvVApqiRlmq3QlqEcc2Yzl1DAPmQXLSfTRO4jLDxHjGmDOExpfhqHsYZyFWOhC-26L1QV1SA4cfGFpLEZfjt2vIhOFZ2VaYlfcqaNnx46LRMWQ8T0cIMlcjoHewHxdKMfkirayzO5MOMAzKIBoQd_-XCCKu1BtxN3rnu3h2jVMdIXWvzlCC1ns7k8BgCS8ZpZee9jgdJl |
linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwjV3LTuswELUQSMCGy5teXgaxDTRxHs4SChXPglQK7CLbsQW6vWlF0gV8PTNOUgECwT4ZjWZsz5mMcw4he4r7igFshSbHhI4f4nyXh7GjJHOFlIA5LJXSVSc87fnnD8FD1SjivzDgRA6WcjvEx109TE3FMOAeqILhFIkBHpoKULgboVCrW5-8DNnsLD-qj6yTLq-ZhN6_ilVI5R-r0DfQ0paY9h9yPXbO3iz5tz8q5L56_cTb-Hvv58lchTbpYbk8FsiEzhbJTKsWeVsivcMMuauRH5feYedcfhqk7efyivULbYm-qiS-cjCkaWdQ0Hsrwv4IJwoF0Eu7_0W_T49E_pTTri7yZdJrn9y2Tp1KacERzA0Kx6Rx6ItIMhmbKHTDwNNNFkHOIoktEWtKngaxMdxoLpC10NWxTqVwhc84YCC2QiazQabXCFWBp1LeZJ4wyFPjCdE0vhEi9qFtD5VpkC0IUFLtlDyxQ3DPTcbRaZDdOjXJsGTc-OqhnTppCUQMhxwi04MR2ItYgA1_zBpktczm2IwHcItHjP_9yYdtMn1z3E4uzzoX62TWswoYqAGzQSaL55HeBBxSyC27-N4AU4nU3w |
openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Anharmonic+Vibrational+Frequency+Calculations+Are+Not+Worthwhile+for+Small+Basis+Sets&rft.jtitle=Journal+of+chemical+theory+and+computation&rft.au=Jacobsen%2C+Ruth+L.&rft.au=Johnson%2C+Russell+D.&rft.au=Irikura%2C+Karl+K.&rft.au=Kacker%2C+Raghu+N.&rft.date=2013-02-12&rft.issn=1549-9618&rft.eissn=1549-9626&rft.volume=9&rft.issue=2&rft.spage=951&rft.epage=954&rft_id=info:doi/10.1021%2Fct300293a&rft.externalDBID=n%2Fa&rft.externalDocID=10_1021_ct300293a |
thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1549-9618&client=summon |
thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1549-9618&client=summon |
thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1549-9618&client=summon |