{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,25]],"date-time":"2025-10-25T11:54:23Z","timestamp":1761393263620},"reference-count":30,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3264,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,10]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Two algorithms are presented for parallel direct computation of energies with second\u2010order perturbation theory. Closed\u2010shell MP2 theory as well as the open\u2010shell perturbation theories OPT2(2) and ZAPT2 have been implemented. The algorithms are designed for distributed memory parallel computers. The first algorithm exhibits an excellent load balance and scales well when relatively few processors are used, but a large communication overhead reduces the efficiency for larger numbers of processors. The other algorithm employs very little interprocessor communication and scales well for large systems. In both implementations the memory requirement has been reduced by allowing the two\u2010electron integral transformation to be performed in multiple passes and by distributing the (partially) transformed integrals between processors. Results are presented for systems with up to 327 basis functions. \u00a9 1995 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540161011","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:06:56Z","timestamp":1104628016000},"page":"1301-1313","source":"Crossref","is-referenced-by-count":49,"title":["Parallel direct implementations of second\u2010order perturbation theories"],"prefix":"10.1002","volume":"16","author":[{"given":"Ida M. B.","family":"Nielsen","sequence":"first","affiliation":[]},{"given":"Edward T.","family":"Seidl","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","unstructured":"M. E.ColvinandE. T.Seidl to be published."},{"key":"e_1_2_1_3_2","series-title":"ACS Symposium Series","author":"Janssen C. L.","year":"1994"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1017\/S0305004100011919"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01340294"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.23.69"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.46.618"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00267a063"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540090208"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.466659"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.452116"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(91)90125-5"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540111006"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01113269"},{"key":"e_1_2_1_15_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(93)85024-I"},{"key":"e_1_2_1_16_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.466883"},{"key":"e_1_2_1_17_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(91)80281-2"},{"key":"e_1_2_1_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560430604"},{"key":"e_1_2_1_19_2","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.32.179"},{"key":"e_1_2_1_20_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.463680"},{"key":"e_1_2_1_21_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(91)85118-G"},{"key":"e_1_2_1_22_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(91)90478-R"},{"key":"e_1_2_1_23_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.463664"},{"key":"e_1_2_1_24_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(91)85057-4"},{"key":"e_1_2_1_25_2","volume-title":"Modern Quantum Chemistry","author":"Szabo A.","year":"1989"},{"key":"e_1_2_1_26_2","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(72)90010-1"},{"key":"e_1_2_1_27_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(91)80078-C"},{"key":"e_1_2_1_28_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.462485"},{"key":"e_1_2_1_29_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01113535"},{"key":"e_1_2_1_30_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(88)85250-3"},{"key":"e_1_2_1_31_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(90)80030-H"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540161011","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540161011","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,26]],"date-time":"2023-10-26T19:47:40Z","timestamp":1698349660000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540161011"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1995,10]]},"references-count":30,"journal-issue":{"issue":"10","published-print":{"date-parts":[[1995,10]]}},"alternative-id":["10.1002\/jcc.540161011"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540161011","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1995,10]]}}}