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

L. Goerigk; Amir Karton; J.M.L. Martin; L. 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

L. Goerigk, Amir Karton, J.M.L. Martin, L. Radom

School of Molecular Sciences

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

65 Citations (Scopus)

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
Journal	Physical Chemistry Chemical Physics
Volume	15
Issue number	19
Early online date	13 Feb 2013
DOIs	https://doi.org/10.1039/c3cp00057e
Publication status	Published - 21 May 2013

Access to Document

10.1039/c3cp00057e

Cite this

@article{902aaa417cb34217bbe3f4f2a847c7bc,

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 = "L. Goerigk and Amir Karton and J.M.L. Martin and L. Radom",

year = "2013",

month = may,

day = "21",

doi = "10.1039/c3cp00057e",

language = "English",

volume = "15",

pages = "7028--7031",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "ROYAL SOC CHEMISTRY",

number = "19",

}

TY - JOUR

T1 - Accurate quantum chemical energies for tetrapeptide conformations: Why MP2 data with an insufficient basis set should be handled with caution

AU - Goerigk, L.

AU - Karton, Amir

AU - Martin, J.M.L.

AU - Radom, L.

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 - Article

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

Access to Document

Fingerprint

Cite this