G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon

Bun Chan, Amir Karton, Krishnan Raghavachari

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

In the present study, we have devised the G4(MP2)-XK composite method that covers species with up to fifth-row main-group elements (i.e., up to Rn). This new protocol is based on the previously published G4(MP2)-6X method, which has a general accuracy of ∼5 kJ mol-1 for a diverse range of first- and second-row systems. The main difference between G4(MP2)-6X and G4(MP2)-XK is that the Pople-type basis sets in the former are replaced by Karlsruhe-type basis sets, with adjustments to the standard Karlsruhe basis sets to mimic the ones that they replace. Generally, G4(MP2)-XK is comparable in accuracy to G4(MP2)-6X. It is somewhat computationally more efficient than G4(MP2)-6X for the larger species that we have examined (e.g., a pentaglycine peptide). Importantly, the accuracy of G4(MP2)-XK for heavier elements is similar to that for first- and second-row species, even though it contains parameters that are fitted only to systems of the first two rows. This is indicative of the transferability of G4(MP2)-XK, and it paves the way for further expansion of its scope in future studies.

Original languageEnglish
Pages (from-to)4478-4484
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume15
Issue number8
DOIs
Publication statusPublished - 13 Aug 2019

Fingerprint

Radon
radon
Chemical elements
Peptides
composite materials
Composite materials
heavy elements
peptides
adjusting
expansion

Cite this

@article{a96b3e07309f413cb2cd779d905df8d3,
title = "G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon",
abstract = "In the present study, we have devised the G4(MP2)-XK composite method that covers species with up to fifth-row main-group elements (i.e., up to Rn). This new protocol is based on the previously published G4(MP2)-6X method, which has a general accuracy of ∼5 kJ mol-1 for a diverse range of first- and second-row systems. The main difference between G4(MP2)-6X and G4(MP2)-XK is that the Pople-type basis sets in the former are replaced by Karlsruhe-type basis sets, with adjustments to the standard Karlsruhe basis sets to mimic the ones that they replace. Generally, G4(MP2)-XK is comparable in accuracy to G4(MP2)-6X. It is somewhat computationally more efficient than G4(MP2)-6X for the larger species that we have examined (e.g., a pentaglycine peptide). Importantly, the accuracy of G4(MP2)-XK for heavier elements is similar to that for first- and second-row species, even though it contains parameters that are fitted only to systems of the first two rows. This is indicative of the transferability of G4(MP2)-XK, and it paves the way for further expansion of its scope in future studies.",
author = "Bun Chan and Amir Karton and Krishnan Raghavachari",
year = "2019",
month = "8",
day = "13",
doi = "10.1021/acs.jctc.9b00449",
language = "English",
volume = "15",
pages = "4478--4484",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",
number = "8",

}

G4(MP2)-XK : A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon. / Chan, Bun; Karton, Amir; Raghavachari, Krishnan.

In: Journal of Chemical Theory and Computation, Vol. 15, No. 8, 13.08.2019, p. 4478-4484.

Research output: Contribution to journalArticle

TY - JOUR

T1 - G4(MP2)-XK

T2 - A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon

AU - Chan, Bun

AU - Karton, Amir

AU - Raghavachari, Krishnan

PY - 2019/8/13

Y1 - 2019/8/13

N2 - In the present study, we have devised the G4(MP2)-XK composite method that covers species with up to fifth-row main-group elements (i.e., up to Rn). This new protocol is based on the previously published G4(MP2)-6X method, which has a general accuracy of ∼5 kJ mol-1 for a diverse range of first- and second-row systems. The main difference between G4(MP2)-6X and G4(MP2)-XK is that the Pople-type basis sets in the former are replaced by Karlsruhe-type basis sets, with adjustments to the standard Karlsruhe basis sets to mimic the ones that they replace. Generally, G4(MP2)-XK is comparable in accuracy to G4(MP2)-6X. It is somewhat computationally more efficient than G4(MP2)-6X for the larger species that we have examined (e.g., a pentaglycine peptide). Importantly, the accuracy of G4(MP2)-XK for heavier elements is similar to that for first- and second-row species, even though it contains parameters that are fitted only to systems of the first two rows. This is indicative of the transferability of G4(MP2)-XK, and it paves the way for further expansion of its scope in future studies.

AB - In the present study, we have devised the G4(MP2)-XK composite method that covers species with up to fifth-row main-group elements (i.e., up to Rn). This new protocol is based on the previously published G4(MP2)-6X method, which has a general accuracy of ∼5 kJ mol-1 for a diverse range of first- and second-row systems. The main difference between G4(MP2)-6X and G4(MP2)-XK is that the Pople-type basis sets in the former are replaced by Karlsruhe-type basis sets, with adjustments to the standard Karlsruhe basis sets to mimic the ones that they replace. Generally, G4(MP2)-XK is comparable in accuracy to G4(MP2)-6X. It is somewhat computationally more efficient than G4(MP2)-6X for the larger species that we have examined (e.g., a pentaglycine peptide). Importantly, the accuracy of G4(MP2)-XK for heavier elements is similar to that for first- and second-row species, even though it contains parameters that are fitted only to systems of the first two rows. This is indicative of the transferability of G4(MP2)-XK, and it paves the way for further expansion of its scope in future studies.

UR - http://www.scopus.com/inward/record.url?scp=85071074280&partnerID=8YFLogxK

U2 - 10.1021/acs.jctc.9b00449

DO - 10.1021/acs.jctc.9b00449

M3 - Article

VL - 15

SP - 4478

EP - 4484

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 8

ER -