Accurate quantum chemical energies for tetrapeptide conformations: Why MP2 data with an insufficient basis set should be handled with caution

Lars Goerigk; Amir Karton; Jan M.L. Martin; Leo Radom

doi:10.1039/c3cp00057e

Accurate quantum chemical energies for tetrapeptide conformations: Why MP2 data with an insufficient basis set should be handled with caution

Lars Goerigk, Amir Karton, Jan M.L. Martin, Leo Radom

Department of Molecular Chemistry and Materials Science

Weizmann Institute of Science

Research output: Contribution to journal › Article › peer-review

Abstract

High-level quantum chemical calculations have been carried out for biologically-relevant conformers of tetrapeptides. Our results indicate potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size. Efficient alternatives are discussed.

Original language	English
Pages (from-to)	7028-7031
Number of pages	4
Journal	Physical Chemistry Chemical Physics
Volume	15
Issue number	19
Early online date	13 Feb 2013
DOIs	https://doi.org/10.1039/c3cp00057e
State	Published - 21 May 2013

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1039/c3cp00057eLicense: CC BY-NC

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title = "Accurate quantum chemical energies for tetrapeptide conformations: Why MP2 data with an insufficient basis set should be handled with caution",

abstract = "High-level quantum chemical calculations have been carried out for biologically-relevant conformers of tetrapeptides. Our results indicate potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size. Efficient alternatives are discussed.",

author = "Lars Goerigk and Amir Karton and Martin, {Jan M.L.} and Leo Radom",

note = "We gratefully acknowledge funding to L.G. from the German Academy of Sciences {\textquoteleft}{\textquoteleft}Leopoldina{\textquoteright}{\textquoteright} Fellowship Programme (grant number LPDS 2011-11), and to A.K. and L.R. from the Australian Research Council, and generous allocations of computer time from CASCaM, from the NCI National Facility, and from Intersect Australia Ltd.",

year = "2013",

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doi = "10.1039/c3cp00057e",

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T2 - Why MP2 data with an insufficient basis set should be handled with caution

AU - Goerigk, Lars

AU - Karton, Amir

AU - Martin, Jan M.L.

AU - Radom, Leo

N1 - We gratefully acknowledge funding to L.G. from the German Academy of Sciences ‘‘Leopoldina’’ Fellowship Programme (grant number LPDS 2011-11), and to A.K. and L.R. from the Australian Research Council, and generous allocations of computer time from CASCaM, from the NCI National Facility, and from Intersect Australia Ltd.

PY - 2013/5/21

Y1 - 2013/5/21

N2 - High-level quantum chemical calculations have been carried out for biologically-relevant conformers of tetrapeptides. Our results indicate potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size. Efficient alternatives are discussed.

AB - High-level quantum chemical calculations have been carried out for biologically-relevant conformers of tetrapeptides. Our results indicate potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size. Efficient alternatives are discussed.

U2 - 10.1039/c3cp00057e

DO - 10.1039/c3cp00057e

M3 - مقالة

C2 - 23403537

SN - 1463-9076

VL - 15

SP - 7028

EP - 7031

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 19

ER -

Accurate quantum chemical energies for tetrapeptide conformations: Why MP2 data with an insufficient basis set should be handled with caution

Abstract

All Science Journal Classification (ASJC) codes

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