Search in:

Advanced search

Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 111, 2013 - Issue 16-17: In Honour of Professor Kutzelnigg

Submit an article Journal homepage

380

Views

CrossRef citations to date

Altmetric

Invited Article

A scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs^†

Gunnar Schmitz Lehrstuhl für Theoretische Chemie, Ruhr Universität Bochum, Germany

Benjamin Helmich Lehrstuhl für Theoretische Chemie, Ruhr Universität Bochum, Germany

Christof Hättig Lehrstuhl für Theoretische Chemie, Ruhr Universität Bochum, Germany

Pages 2463-2476 | Received 05 Feb 2013, Accepted 28 Mar 2013, Published online: 08 May 2013

Cite this article
https://doi.org/10.1080/00268976.2013.794314

Full Article
Figures & data
References
Citations
Metrics
Reprints & Permissions

References

Perdew , J. P. and Wang , Y. 1992 . Phys. Rev. B , 45 : 13244 doi: 10.1103/PhysRevB.45.13244
PubMed Web of Science ®Google Scholar
Perdew , J. P. , Burke , K. and Ernzerhof , M. 1996 . Phys. Rev. Lett. , 77 : 3865 doi: 10.1103/PhysRevLett.77.3865
PubMed Web of Science ®Google Scholar
Becke , A. D. 1993 . J. Chem. Phys. , 98 : 1372 doi: 10.1063/1.464304
Web of Science ®Google Scholar
Lee , C. , Yang , W. and Parr , R. G. 1988 . Phys. Rev. B , 37 : 785 doi: 10.1103/PhysRevB.37.785
PubMed Web of Science ®Google Scholar
Vosko , S. H. , Wilk , L. and Nusair , M. 1980 . Can. J. Phys. , 58 ( 2 ) : 1200 doi: 10.1139/p80-159
Web of Science ®Google Scholar
Stephens , P. J. , Devlin , F. J. , Chabalowski , C. F. and Frisch , M. J. 1994 . J. Phys. Chem. , 98 ( 2 ) : 11623 doi: 10.1021/j100096a001
Web of Science ®Google Scholar
II , F. P.B. and Bloor , J. E. 1971 . J. Chem. Phys. , 55 ( 2 ) : 5178
Google Scholar
Whitten , J. L. 1973 . J. Chem. Phys. , 58 ( 2 ) : 4496 doi: 10.1063/1.1679012
Web of Science ®Google Scholar
Eichkorn , K. , Trutler , O. , Öhm , H. , Häser , M. and Ahlrichs , R. 1995 . Chem. Phys. Lett. , 242 : 652 doi: 10.1016/0009-2614(95)00838-U
Web of Science ®Google Scholar
Sierka , M. , Hogekamp , A. and Ahlrichs , R. 2003 . J. Chem. Phys. , 118 ( 2 ) : 9136 doi: 10.1063/1.1567253
Web of Science ®Google Scholar
Grimme , S. 2006 . J. Chem. Phys. , 124 : 034108 doi: 10.1063/1.2148954
PubMed Web of Science ®Google Scholar
Sharkas , K. , Toulouse , J. and Savin , A. 2011 . J. Chem. Phys. , 134 ( 2 ) : 064113 doi: 10.1063/1.3544215
PubMed Web of Science ®Google Scholar
Lambrecht , D. S. , Doser , B. and Ochsenfeld , C. 2005 . J. Chem. Phys. , 123 : 184102 doi: 10.1063/1.2079987
PubMed Web of Science ®Google Scholar
Doser , B. , Lambrecht , D. S. and Ochsenfeld , C. 2008 . Phys. Chem. Chem. Phys. , 10 : 3335 doi: 10.1039/b804110e
PubMed Web of Science ®Google Scholar
Häser , M. and Almlöf , J. 1992 . J. Chem. Phys. , 96 : 489 doi: 10.1063/1.462485
Web of Science ®Google Scholar
Schütz , M. , Hetzer , G. and Werner , H. -J. 1999 . J. Chem. Phys. , 111 : 5691 doi: 10.1063/1.479957
Web of Science ®Google Scholar
Maslen , P. E. , Lee , M. S. and Head-Gordon , M. 1999 . Chem. Phys. Lett. , 319 : 205 doi: 10.1016/S0009-2614(00)00113-5
Web of Science ®Google Scholar
Schütz , M. and Werner , H. -J. 2001 . J. Chem. Phys. , 114 : 661 doi: 10.1063/1.1330207
Web of Science ®Google Scholar
Schütz , M. and Werner , H. -J. 2000 . Chem. Phys. Lett. , 318 : 370 doi: 10.1016/S0009-2614(00)00066-X
Web of Science ®Google Scholar
Subotnik , J. E. , Sodt , A. and Head-Gordon , M. 2006 . J. Chem. Phys. , 125 ( 2 ) : 074116 doi: 10.1063/1.2336426
PubMed Web of Science ®Google Scholar
Saebø , S. and Pulay , P. 1985 . Chem. Phys. Lett. , 113 : 13 doi: 10.1016/0009-2614(85)85003-X
Web of Science ®Google Scholar
Saebø , S. and Pulay , P. 1993 . Ann. Rev. Phys. Chem. , 44 : 213 doi: 10.1146/annurev.pc.44.100193.001241
Web of Science ®Google Scholar
Meyer , W. 1971 . Int. J. Quantum Chem. , 5 : 441
Google Scholar
Meyer , W. 1973 . J. Chem. Phys. , 58 ( 2 ) : 1017 doi: 10.1063/1.1679283
Web of Science ®Google Scholar
Ahlrichs , R. , Lischka , H. , Staemmler , V. and Kutzelnigg , W. 1975 . J. Chem. Phys. , 62 : 1225 doi: 10.1063/1.430637
Web of Science ®Google Scholar
Ahlrichs , R. , Driessler , F. , Lischka , H. , Staemmler , V. and Kutzelnigg , W. 1975 . J. Chem. Phys. , 62 : 1235 doi: 10.1063/1.430638
Web of Science ®Google Scholar
Ahlrichs , R. , Keil , F. , Lischka , H. , Kutzelnigg , W. and Staemmler , V. 1975 . J. Chem. Phys. , 63 : 455 doi: 10.1063/1.431073
Web of Science ®Google Scholar
Neese , F. , Wennmohs , F. and Hansen , A. 2009 . J. Chem. Phys. , 130 : 114108 doi: 10.1063/1.3086717
PubMed Web of Science ®Google Scholar
Yang , J. , Kurashige , Y. , Manby , F. R. and Chan , G. K.L. 2011 . J. Chem. Phys. , 134 ( 2 ) : 044123 doi: 10.1063/1.3528935
PubMed Web of Science ®Google Scholar
Krause , C. and Werner , H. -J. 2012 . Phys. Chem. Chem. Phys. , 14 : 7591 doi: 10.1039/c2cp40231a
PubMed Web of Science ®Google Scholar
Tew , D. P. and Hättig , C. 2013 . Int. J. Quantum Chem. , 113 ( 2 ) : 224 doi: 10.1002/qua.24098
Web of Science ®Google Scholar
Helmich , B. and Hättig , C. 2011 . J. Chem. Phys. , 135 ( 2 ) : 214106 doi: 10.1063/1.3664902
PubMed Web of Science ®Google Scholar
Yang , J. , Chan , G. K.-L. , Manby , F. R. , Schütz , M. and Werner , H. -J. 2012 . J. Chem. Phys. , 136 : 144105 doi: 10.1063/1.3696963
PubMed Web of Science ®Google Scholar
Hättig , C. , Tew , D. P. and Helmich , B. 2012 . J. Chem. Phys. , 136 : 204105 doi: 10.1063/1.4719981
PubMed Web of Science ®Google Scholar
Riplinger , C. and Neese , F. 2013 . J. Chem. Phys. , 138 ( 2 ) : 034106 doi: 10.1063/1.4773581
PubMed Web of Science ®Google Scholar
Davidson , E. R. 1975 . J. Chem. Phys. , 17 : 87
Web of Science ®Google Scholar
Werner , H. -J. , Manby , F. R. and Knowles , P. J. 2003 . J. Chem. Phys. , 118 ( 2 ) : 8149 doi: 10.1063/1.1564816
Web of Science ®Google Scholar
Hättig , C. and Weigend , F. 2000 . J. Chem. Phys. , 113 : 5154 doi: 10.1063/1.1290013
Web of Science ®Google Scholar
“TURBOMOLE V6.4 2012 . 2012 . “ a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007 ” . In TURBOMOLE GmbH since 2007; < http://www.turbomole.com>
Google Scholar
Ahlrichs , R. , Bär , M. , Horn , H. and Kölmel , C. 1989 . Chem. Phys. Lett. , 162 : 165 doi: 10.1016/0009-2614(89)85118-8
Web of Science ®Google Scholar
Schäffer , A. , Horn , H. and Ahlrichs , R. 1992 . J. Chem. Phys. , 97 : 2571 doi: 10.1063/1.463096
Web of Science ®Google Scholar
Woon , D. E. and Dunning , T. H.J. 1993 . J. Chem. Phys. , 98 : 1358 doi: 10.1063/1.464303
Web of Science ®Google Scholar
Dunning , T. H.J. 1989 . J. Chem. Phys. , 90 : 1007 doi: 10.1063/1.456153
Web of Science ®Google Scholar
Peterson , K. and Dunning , T. J. 2002 . J. Chem. Phys. , 117 : 10548 doi: 10.1063/1.1520138
Web of Science ®Google Scholar
Weigend , F. , Häser , M. , Patzelt , H. and Ahlrichs , R. 1998 . Chem. Phys. Lett. , 294 : 143 doi: 10.1016/S0009-2614(98)00862-8
Web of Science ®Google Scholar
Hättig , C. 2005 . Phys. Chem. Chem. Phys. , 7 : 59 doi: 10.1039/b415208e
Web of Science ®Google Scholar
Hättig , C. , Schmitz , G. and Koßmann , J. 2012 . Phys. Chem. Chem. Phys. , 14 : 6549 doi: 10.1039/c2cp40400a
PubMed Web of Science ®Google Scholar
Schaftenaar , G. and Noordik , J. H. 2000 . J. Comput. Aided Mol. Des. , 14 : 123 doi: 10.1023/A:1008193805436
PubMed Web of Science ®Google Scholar
Henne , S. , Bredenkötter , B. , Baghi , A. A.D. , Schmid , R. and Volkmer , D. 2012 . Dalton Trans. , 41 : 5995 doi: 10.1039/c2dt12435a
PubMed Web of Science ®Google Scholar
Furche , F. and Ahlrichs , R. 2002 . J. Chem. Phys. , 117 : 7433 doi: 10.1063/1.1508368
Web of Science ®Google Scholar
Schäfer , A. , Huber , C. and Ahlrichs , R. 1994 . J. Chem. Phys. , 100 : 5829 doi: 10.1063/1.467146
Web of Science ®Google Scholar
Grimme , S. 2006 . J. Comput. Chem. , 27 ( 2 ) : 1787 doi: 10.1002/jcc.20495
PubMed Web of Science ®Google Scholar
Grimme , S. , Antony , J. , Ehrlich , S. and Krieg , H. 2010 . J. Chem. Phys. , 132 : 154104 doi: 10.1063/1.3382344
PubMed Web of Science ®Google Scholar
Grimme , S. 2003 . J. Chem. Phys. , 118 : 9095 doi: 10.1063/1.1569242
Web of Science ®Google Scholar
Jung , Y. , Lochan , R. C. , Dutoi , A. D. and Head-Gordon , M. 2004 . J. Chem. Phys. , 121 : 9793 doi: 10.1063/1.1809602
PubMed Web of Science ®Google Scholar
Schwabe , T. and Grimme , S. 2007 . Phys. Chem. Chem. Phys. , 9 : 3397 doi: 10.1039/b704725h
PubMed Web of Science ®Google Scholar
Jung , Y. and Head-Gordon , M. 2006 . Phys. Chem. Chem. Phys. , 8 : 2831 doi: 10.1039/b602438f
PubMed Web of Science ®Google Scholar
Schuler , L. D. , Daura , X. and van Gunsteren , W. F. 2001 . J. Comp. Chem. , 22 : 1205 doi: 10.1002/jcc.1078
Web of Science ®Google Scholar
Khan , A. , Kaiser , C. and Hecht , S. 2006 . Angew. Chem. Int. Ed. , 45 ( 2 ) : 1878 doi: 10.1002/anie.200503849
PubMed Web of Science ®Google Scholar
Braun , S. , Böckmann , M. and Marx , D. 2012 . ChemPhysChem , 13 ( 2 ) : 1440 doi: 10.1002/cphc.201101001
PubMed Web of Science ®Google Scholar
Halkier , A. , Helgaker , T. , Jøsen , P. , Klopper , W. , Koch , H. , Olsen , J. and Wilson , A. K. 1998 . Chem. Phys. Lett. , 286 ( 2 ) : 243 doi: 10.1016/S0009-2614(98)00111-0
Web of Science ®Google Scholar
Eshuis , H. , Yarkony , J. and Furche , F. 2010 . J. Chem. Phys. , 132 ( 2 ) : 234114 doi: 10.1063/1.3442749
PubMed Web of Science ®Google Scholar

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Share icon
Back to Top

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.

People also read
Recommended articles
Cited by

To cite this article:

Reference style: APA Chicago Harvard

Citation copied to clipboard

Reference styles above use APA (6th edition), Chicago (16th edition) & Harvard (10th edition)

Download citation

Download a citation file in RIS format that can be imported by citation management software including EndNote, ProCite, RefWorks and Reference Manager.

Choose format: RIS BibTex RefWorks Direct Export

Choose options: Citation Citation & abstract Citation & references

A scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs^†

References

Information for

Open access

Opportunities

Help and information

Your download is now in progress and you may close this window

Login or register to access this feature

A scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs†

References

Reprints and Corporate Permissions

Academic Permissions

Related research

To cite this article:

Download citation

Information for

Open access

Opportunities

Help and information

Keep up to date

A scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs^†