Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation

A new version of the multireference Mukherjee's coupled cluster method with perturbative triexcitations has been formulated, which is based on the uncoupled approximation applied to the triples equation. In contrast to the method developed by Evangelista [ J. Chem. Phys. 132 , 074107 ( 2010 )]...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2011-04, Vol.134 (15), p.154106-154106-11
Main Authors: Bhaskaran-Nair, Kiran, Demel, Ondřej, Šmydke, Jan, Pittner, Jiří
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c339t-37a2162e3debc58a7d269d39a773488807bf9303553217ccb3e9972b167e37dd3
cites cdi_FETCH-LOGICAL-c339t-37a2162e3debc58a7d269d39a773488807bf9303553217ccb3e9972b167e37dd3
container_end_page 154106-11
container_issue 15
container_start_page 154106
container_title The Journal of chemical physics
container_volume 134
creator Bhaskaran-Nair, Kiran
Demel, Ondřej
Šmydke, Jan
Pittner, Jiří
description A new version of the multireference Mukherjee's coupled cluster method with perturbative triexcitations has been formulated, which is based on the uncoupled approximation applied to the triples equation. In contrast to the method developed by Evangelista [ J. Chem. Phys. 132 , 074107 ( 2010 )] , the proposed approach does not require to solve the equation for T 3 amplitudes iteratively, yet yields results of essentially the same quality. The method, abbreviated as MR MkCCSD(T u ), has been implemented in the ACES II program package and its assessment has been performed on the BeH 2 model and on the tetramethyleneethane molecule.
doi_str_mv 10.1063/1.3573373
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_871382662</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>871382662</sourcerecordid><originalsourceid>FETCH-LOGICAL-c339t-37a2162e3debc58a7d269d39a773488807bf9303553217ccb3e9972b167e37dd3</originalsourceid><addsrcrecordid>eNp1kbtOwzAUhi0EgnIZeAHkDTEEbJ_GjhckVHGTQCwwR4lzSg1pEnzhMvHqGNoiMTAdyefzb-v7Cdnn7JgzCSf8GHIFoGCNjDgrdKakZutkxJjgmZZMbpFt758YY1yJ8SbZEjzniR-PyOdtbIN1OEWHnUHqQxUw8wMaO7WG3sbnGbonxENPTR-HFhtq2ugDOjrHMOsb-mbDjHZ9Z9NZFewr0uAsvhubkmzfeRq97R5p7Fb3q2Fw_bud_6x3yca0aj3uLecOebg4v59cZTd3l9eTs5vMAOiQgaoElwKhwdrkRaUaIXUDulIKxkVRMFVPNTDIcxBcGVMDaq1EzaVCUE0DO-RwkZvefonoQzm33mDbVh320ZeF4lAIKUUijxakcb33yUw5uPRZ91FyVn7rLnm51J3Yg2VqrOfY_JIrvwk4XQB-5eP_tL9NlD9NwBfeSZLl</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>871382662</pqid></control><display><type>article</type><title>Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation</title><source>American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)</source><source>AIP - American Institute of Physics</source><creator>Bhaskaran-Nair, Kiran ; Demel, Ondřej ; Šmydke, Jan ; Pittner, Jiří</creator><creatorcontrib>Bhaskaran-Nair, Kiran ; Demel, Ondřej ; Šmydke, Jan ; Pittner, Jiří</creatorcontrib><description>A new version of the multireference Mukherjee's coupled cluster method with perturbative triexcitations has been formulated, which is based on the uncoupled approximation applied to the triples equation. In contrast to the method developed by Evangelista [ J. Chem. Phys. 132 , 074107 ( 2010 )] , the proposed approach does not require to solve the equation for T 3 amplitudes iteratively, yet yields results of essentially the same quality. The method, abbreviated as MR MkCCSD(T u ), has been implemented in the ACES II program package and its assessment has been performed on the BeH 2 model and on the tetramethyleneethane molecule.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3573373</identifier><identifier>PMID: 21513374</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2011-04, Vol.134 (15), p.154106-154106-11</ispartof><rights>2011 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c339t-37a2162e3debc58a7d269d39a773488807bf9303553217ccb3e9972b167e37dd3</citedby><cites>FETCH-LOGICAL-c339t-37a2162e3debc58a7d269d39a773488807bf9303553217ccb3e9972b167e37dd3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,782,784,795,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/21513374$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Bhaskaran-Nair, Kiran</creatorcontrib><creatorcontrib>Demel, Ondřej</creatorcontrib><creatorcontrib>Šmydke, Jan</creatorcontrib><creatorcontrib>Pittner, Jiří</creatorcontrib><title>Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>A new version of the multireference Mukherjee's coupled cluster method with perturbative triexcitations has been formulated, which is based on the uncoupled approximation applied to the triples equation. In contrast to the method developed by Evangelista [ J. Chem. Phys. 132 , 074107 ( 2010 )] , the proposed approach does not require to solve the equation for T 3 amplitudes iteratively, yet yields results of essentially the same quality. The method, abbreviated as MR MkCCSD(T u ), has been implemented in the ACES II program package and its assessment has been performed on the BeH 2 model and on the tetramethyleneethane molecule.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNp1kbtOwzAUhi0EgnIZeAHkDTEEbJ_GjhckVHGTQCwwR4lzSg1pEnzhMvHqGNoiMTAdyefzb-v7Cdnn7JgzCSf8GHIFoGCNjDgrdKakZutkxJjgmZZMbpFt758YY1yJ8SbZEjzniR-PyOdtbIN1OEWHnUHqQxUw8wMaO7WG3sbnGbonxENPTR-HFhtq2ugDOjrHMOsb-mbDjHZ9Z9NZFewr0uAsvhubkmzfeRq97R5p7Fb3q2Fw_bud_6x3yca0aj3uLecOebg4v59cZTd3l9eTs5vMAOiQgaoElwKhwdrkRaUaIXUDulIKxkVRMFVPNTDIcxBcGVMDaq1EzaVCUE0DO-RwkZvefonoQzm33mDbVh320ZeF4lAIKUUijxakcb33yUw5uPRZ91FyVn7rLnm51J3Yg2VqrOfY_JIrvwk4XQB-5eP_tL9NlD9NwBfeSZLl</recordid><startdate>20110421</startdate><enddate>20110421</enddate><creator>Bhaskaran-Nair, Kiran</creator><creator>Demel, Ondřej</creator><creator>Šmydke, Jan</creator><creator>Pittner, Jiří</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20110421</creationdate><title>Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation</title><author>Bhaskaran-Nair, Kiran ; Demel, Ondřej ; Šmydke, Jan ; Pittner, Jiří</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c339t-37a2162e3debc58a7d269d39a773488807bf9303553217ccb3e9972b167e37dd3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bhaskaran-Nair, Kiran</creatorcontrib><creatorcontrib>Demel, Ondřej</creatorcontrib><creatorcontrib>Šmydke, Jan</creatorcontrib><creatorcontrib>Pittner, Jiří</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bhaskaran-Nair, Kiran</au><au>Demel, Ondřej</au><au>Šmydke, Jan</au><au>Pittner, Jiří</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2011-04-21</date><risdate>2011</risdate><volume>134</volume><issue>15</issue><spage>154106</spage><epage>154106-11</epage><pages>154106-154106-11</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>A new version of the multireference Mukherjee's coupled cluster method with perturbative triexcitations has been formulated, which is based on the uncoupled approximation applied to the triples equation. In contrast to the method developed by Evangelista [ J. Chem. Phys. 132 , 074107 ( 2010 )] , the proposed approach does not require to solve the equation for T 3 amplitudes iteratively, yet yields results of essentially the same quality. The method, abbreviated as MR MkCCSD(T u ), has been implemented in the ACES II program package and its assessment has been performed on the BeH 2 model and on the tetramethyleneethane molecule.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>21513374</pmid><doi>10.1063/1.3573373</doi><tpages>1</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2011-04, Vol.134 (15), p.154106-154106-11
issn 0021-9606
1089-7690
language eng
recordid cdi_proquest_miscellaneous_871382662
source American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list); AIP - American Institute of Physics
title Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-01T04%3A04%3A30IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Multireference%20state-specific%20Mukherjee's%20coupled%20cluster%20method%20with%20noniterative%20triexcitations%20using%20uncoupled%20approximation&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Bhaskaran-Nair,%20Kiran&rft.date=2011-04-21&rft.volume=134&rft.issue=15&rft.spage=154106&rft.epage=154106-11&rft.pages=154106-154106-11&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.3573373&rft_dat=%3Cproquest_cross%3E871382662%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c339t-37a2162e3debc58a7d269d39a773488807bf9303553217ccb3e9972b167e37dd3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=871382662&rft_id=info:pmid/21513374&rfr_iscdi=true