Loading…

Accurate dispersion interactions from standard density-functional theory methods with small basis setsElectronic supplementary information (ESI) available: Full tables: Fig. S1. Sample Gaussian-03 input file demonstrating the use of DCPs with B971/6-31G(d) and counterpoise corrections, for calculation of the methane dimer binding energy. Table S2. Binding Energies for the set of non-covalently bound dimers. Comparison of Method/Basis-DCP and M06-2X/6-31G(d) to high-level ab initio data. Table S3

B971, PBE and PBE1 density functionals with 6-31G(d) basis sets are shown to accurately describe the binding in dispersion bound dimers. This is achieved through the use of dispersion-correcting potentials (DCPs) in conjunction with counterpoise corrections. DCPs resemble and are applied like conven...

Full description

Saved in:
Bibliographic Details
Main Authors: Mackie, Iain D, DiLabio, Gino A
Format: Article
Language:English
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by
cites
container_end_page 698
container_issue 23
container_start_page 692
container_title
container_volume 12
creator Mackie, Iain D
DiLabio, Gino A
description B971, PBE and PBE1 density functionals with 6-31G(d) basis sets are shown to accurately describe the binding in dispersion bound dimers. This is achieved through the use of dispersion-correcting potentials (DCPs) in conjunction with counterpoise corrections. DCPs resemble and are applied like conventional effective core potentials that can be used with most computational chemistry programs without code modification. Rather, DCPs are implemented by simple appendage to the input files for these types of programs. Binding energies are predicted to within ca. 11% and monomer separations to within ca. 0.06 Å of high-level wavefunction data using B971/6-31G(d)-DCP. Similar results are obtained for PBE and PBE1 with the 6-31G(d) basis sets and DCPs. Although results found using the 3-21G(d) are not as impressive, they never-the-less show promise as a means of initial study for a wide variety of dimers, including those dominated by dispersion, hydrogen-bonding and a mixture of interactions. Notable improvement is found in comparison to M06-2X/6-31G(d) data, e.g. , mean absolute deviations for the S22-set of dimers of ca. 13.6 and 16.5% for B971/6-31G(d)-DCP and M06-2X, respectively. However, it should be pointed out that the latter data were obtained using a larger integration grid size since a smaller grid results in different binding energies and geometries for simple dispersion-bound dimers such as methane and ethene. Dispersion-correcting potentials developed for B971, PBE and PBE1 allow for the accurate description of non-covalent interactions using 6-31G(d) basis sets.
doi_str_mv 10.1039/b919152f
format article
fullrecord <record><control><sourceid>rsc</sourceid><recordid>TN_cdi_rsc_primary_b919152f</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>b919152f</sourcerecordid><originalsourceid>FETCH-rsc_primary_b919152f3</originalsourceid><addsrcrecordid>eNp9kkGP0zAQhQMCiWVB4s6BOS4SSZNmt0v3Rkt34bASUvfArZrYk8bIsSOPU9T_zQ9g3JblBIfIk4z9zXvPybI3VVlUZT2fNPNqXl1N26fZWXU5q_N5-fHy2WN9PXuRvWT-UZZldVXVZ09-fVJqDBgJtOGBAhvvwLhIAVWUmqENvgeO6DQGDZocm7jP29Ed-mghduTDHnqKndcMP03sgHu0Fhpkw8AUeWVJxeCdUcDjMFjqyUWUU8a1PvSYUHCxWn99D7hDY7GxdAO3o0BiqllezLaAdSUP9gKAOxyZDbq8rIUyjBFaI5819aI6iiXjtkkbjEzgW_i8_HYSt5hfV5NZXld3F1rmOQ3Kj8ny4I3sVT4EOpr_AKIOFFo12qNGASVmMosuhdZTgMY4naaRo7DdF_CQJMN6WsDi1FmljiE-8BJAQkks512u_A6txGH30IgOfYRyAUvfDxgMH8feH_KdLFKmuZg5CL8vZ_n0-18z0UNntl1uaUcWsJFkjOgGjREfddWvsuctWqbXp_U8e3u7elh-yQOrzRBMLzez-fMj1efZu393N4NOO_53_jfFG9zi</addsrcrecordid><sourcetype>Enrichment Source</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Accurate dispersion interactions from standard density-functional theory methods with small basis setsElectronic supplementary information (ESI) available: Full tables: Fig. S1. Sample Gaussian-03 input file demonstrating the use of DCPs with B971/6-31G(d) and counterpoise corrections, for calculation of the methane dimer binding energy. Table S2. Binding Energies for the set of non-covalently bound dimers. Comparison of Method/Basis-DCP and M06-2X/6-31G(d) to high-level ab initio data. Table S3</title><source>Royal Society of Chemistry</source><creator>Mackie, Iain D ; DiLabio, Gino A</creator><creatorcontrib>Mackie, Iain D ; DiLabio, Gino A</creatorcontrib><description>B971, PBE and PBE1 density functionals with 6-31G(d) basis sets are shown to accurately describe the binding in dispersion bound dimers. This is achieved through the use of dispersion-correcting potentials (DCPs) in conjunction with counterpoise corrections. DCPs resemble and are applied like conventional effective core potentials that can be used with most computational chemistry programs without code modification. Rather, DCPs are implemented by simple appendage to the input files for these types of programs. Binding energies are predicted to within ca. 11% and monomer separations to within ca. 0.06 Å of high-level wavefunction data using B971/6-31G(d)-DCP. Similar results are obtained for PBE and PBE1 with the 6-31G(d) basis sets and DCPs. Although results found using the 3-21G(d) are not as impressive, they never-the-less show promise as a means of initial study for a wide variety of dimers, including those dominated by dispersion, hydrogen-bonding and a mixture of interactions. Notable improvement is found in comparison to M06-2X/6-31G(d) data, e.g. , mean absolute deviations for the S22-set of dimers of ca. 13.6 and 16.5% for B971/6-31G(d)-DCP and M06-2X, respectively. However, it should be pointed out that the latter data were obtained using a larger integration grid size since a smaller grid results in different binding energies and geometries for simple dispersion-bound dimers such as methane and ethene. Dispersion-correcting potentials developed for B971, PBE and PBE1 allow for the accurate description of non-covalent interactions using 6-31G(d) basis sets.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/b919152f</identifier><language>eng</language><creationdate>2010-06</creationdate><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>Mackie, Iain D</creatorcontrib><creatorcontrib>DiLabio, Gino A</creatorcontrib><title>Accurate dispersion interactions from standard density-functional theory methods with small basis setsElectronic supplementary information (ESI) available: Full tables: Fig. S1. Sample Gaussian-03 input file demonstrating the use of DCPs with B971/6-31G(d) and counterpoise corrections, for calculation of the methane dimer binding energy. Table S2. Binding Energies for the set of non-covalently bound dimers. Comparison of Method/Basis-DCP and M06-2X/6-31G(d) to high-level ab initio data. Table S3</title><description>B971, PBE and PBE1 density functionals with 6-31G(d) basis sets are shown to accurately describe the binding in dispersion bound dimers. This is achieved through the use of dispersion-correcting potentials (DCPs) in conjunction with counterpoise corrections. DCPs resemble and are applied like conventional effective core potentials that can be used with most computational chemistry programs without code modification. Rather, DCPs are implemented by simple appendage to the input files for these types of programs. Binding energies are predicted to within ca. 11% and monomer separations to within ca. 0.06 Å of high-level wavefunction data using B971/6-31G(d)-DCP. Similar results are obtained for PBE and PBE1 with the 6-31G(d) basis sets and DCPs. Although results found using the 3-21G(d) are not as impressive, they never-the-less show promise as a means of initial study for a wide variety of dimers, including those dominated by dispersion, hydrogen-bonding and a mixture of interactions. Notable improvement is found in comparison to M06-2X/6-31G(d) data, e.g. , mean absolute deviations for the S22-set of dimers of ca. 13.6 and 16.5% for B971/6-31G(d)-DCP and M06-2X, respectively. However, it should be pointed out that the latter data were obtained using a larger integration grid size since a smaller grid results in different binding energies and geometries for simple dispersion-bound dimers such as methane and ethene. Dispersion-correcting potentials developed for B971, PBE and PBE1 allow for the accurate description of non-covalent interactions using 6-31G(d) basis sets.</description><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><sourceid/><recordid>eNp9kkGP0zAQhQMCiWVB4s6BOS4SSZNmt0v3Rkt34bASUvfArZrYk8bIsSOPU9T_zQ9g3JblBIfIk4z9zXvPybI3VVlUZT2fNPNqXl1N26fZWXU5q_N5-fHy2WN9PXuRvWT-UZZldVXVZ09-fVJqDBgJtOGBAhvvwLhIAVWUmqENvgeO6DQGDZocm7jP29Ed-mghduTDHnqKndcMP03sgHu0Fhpkw8AUeWVJxeCdUcDjMFjqyUWUU8a1PvSYUHCxWn99D7hDY7GxdAO3o0BiqllezLaAdSUP9gKAOxyZDbq8rIUyjBFaI5819aI6iiXjtkkbjEzgW_i8_HYSt5hfV5NZXld3F1rmOQ3Kj8ny4I3sVT4EOpr_AKIOFFo12qNGASVmMosuhdZTgMY4naaRo7DdF_CQJMN6WsDi1FmljiE-8BJAQkks512u_A6txGH30IgOfYRyAUvfDxgMH8feH_KdLFKmuZg5CL8vZ_n0-18z0UNntl1uaUcWsJFkjOgGjREfddWvsuctWqbXp_U8e3u7elh-yQOrzRBMLzez-fMj1efZu393N4NOO_53_jfFG9zi</recordid><startdate>20100603</startdate><enddate>20100603</enddate><creator>Mackie, Iain D</creator><creator>DiLabio, Gino A</creator><scope/></search><sort><creationdate>20100603</creationdate><title>Accurate dispersion interactions from standard density-functional theory methods with small basis setsElectronic supplementary information (ESI) available: Full tables: Fig. S1. Sample Gaussian-03 input file demonstrating the use of DCPs with B971/6-31G(d) and counterpoise corrections, for calculation of the methane dimer binding energy. Table S2. Binding Energies for the set of non-covalently bound dimers. Comparison of Method/Basis-DCP and M06-2X/6-31G(d) to high-level ab initio data. Table S3</title><author>Mackie, Iain D ; DiLabio, Gino A</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-rsc_primary_b919152f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mackie, Iain D</creatorcontrib><creatorcontrib>DiLabio, Gino A</creatorcontrib></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mackie, Iain D</au><au>DiLabio, Gino A</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Accurate dispersion interactions from standard density-functional theory methods with small basis setsElectronic supplementary information (ESI) available: Full tables: Fig. S1. Sample Gaussian-03 input file demonstrating the use of DCPs with B971/6-31G(d) and counterpoise corrections, for calculation of the methane dimer binding energy. Table S2. Binding Energies for the set of non-covalently bound dimers. Comparison of Method/Basis-DCP and M06-2X/6-31G(d) to high-level ab initio data. Table S3</atitle><date>2010-06-03</date><risdate>2010</risdate><volume>12</volume><issue>23</issue><spage>692</spage><epage>698</epage><pages>692-698</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>B971, PBE and PBE1 density functionals with 6-31G(d) basis sets are shown to accurately describe the binding in dispersion bound dimers. This is achieved through the use of dispersion-correcting potentials (DCPs) in conjunction with counterpoise corrections. DCPs resemble and are applied like conventional effective core potentials that can be used with most computational chemistry programs without code modification. Rather, DCPs are implemented by simple appendage to the input files for these types of programs. Binding energies are predicted to within ca. 11% and monomer separations to within ca. 0.06 Å of high-level wavefunction data using B971/6-31G(d)-DCP. Similar results are obtained for PBE and PBE1 with the 6-31G(d) basis sets and DCPs. Although results found using the 3-21G(d) are not as impressive, they never-the-less show promise as a means of initial study for a wide variety of dimers, including those dominated by dispersion, hydrogen-bonding and a mixture of interactions. Notable improvement is found in comparison to M06-2X/6-31G(d) data, e.g. , mean absolute deviations for the S22-set of dimers of ca. 13.6 and 16.5% for B971/6-31G(d)-DCP and M06-2X, respectively. However, it should be pointed out that the latter data were obtained using a larger integration grid size since a smaller grid results in different binding energies and geometries for simple dispersion-bound dimers such as methane and ethene. Dispersion-correcting potentials developed for B971, PBE and PBE1 allow for the accurate description of non-covalent interactions using 6-31G(d) basis sets.</abstract><doi>10.1039/b919152f</doi><tpages>7</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1463-9076
ispartof
issn 1463-9076
1463-9084
language eng
recordid cdi_rsc_primary_b919152f
source Royal Society of Chemistry
title Accurate dispersion interactions from standard density-functional theory methods with small basis setsElectronic supplementary information (ESI) available: Full tables: Fig. S1. Sample Gaussian-03 input file demonstrating the use of DCPs with B971/6-31G(d) and counterpoise corrections, for calculation of the methane dimer binding energy. Table S2. Binding Energies for the set of non-covalently bound dimers. Comparison of Method/Basis-DCP and M06-2X/6-31G(d) to high-level ab initio data. Table S3
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-25T06%3A54%3A58IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-rsc&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Accurate%20dispersion%20interactions%20from%20standard%20density-functional%20theory%20methods%20with%20small%20basis%20setsElectronic%20supplementary%20information%20(ESI)%20available:%20Full%20tables:%20Fig.%20S1.%20Sample%20Gaussian-03%20input%20file%20demonstrating%20the%20use%20of%20DCPs%20with%20B971/6-31G(d)%20and%20counterpoise%20corrections,%20for%20calculation%20of%20the%20methane%20dimer%20binding%20energy.%20Table%20S2.%20Binding%20Energies%20for%20the%20set%20of%20non-covalently%20bound%20dimers.%20Comparison%20of%20Method/Basis-DCP%20and%20M06-2X/6-31G(d)%20to%20high-level%20ab%20initio%20data.%20Table%20S3&rft.au=Mackie,%20Iain%20D&rft.date=2010-06-03&rft.volume=12&rft.issue=23&rft.spage=692&rft.epage=698&rft.pages=692-698&rft.issn=1463-9076&rft.eissn=1463-9084&rft_id=info:doi/10.1039/b919152f&rft_dat=%3Crsc%3Eb919152f%3C/rsc%3E%3Cgrp_id%3Ecdi_FETCH-rsc_primary_b919152f3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true