Individualized configuration selection in CI calculations with subsequent energy extrapolation View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1974-08

AUTHORS

Robert J. Buenker, Sigrid D. Peyerimhoff

ABSTRACT

A configuration selection method for CI calculations is discussed and applied in which the energy lowering produced in a secular equation by the addition of a given test species to a series of dominant configurations is used as an ordering parameter. Configurations with energy lowerings below a given energy cut-off value are not included in the final secular equations but instead a method of estimating the combined effect of the neglected species on the corresponding non-selected CI results is developed. The influence of the choice of main configurations used in the selection process is given close examination as well as the importance of the MO basis employed in the treatment as a whole; in the latter case a non-iterative procedure for obtaining approximate natural orbitals for such calculations is suggested. The resulting configuration selection procedure is equally applicable to all types of electronic states in any nuclear geometry and the results of the associated CI calculations are seen to be essentially equivalent to a complete treatment in which all single- and double-excitation species with respect to aseries of dominant configurations in a given state are included. More... »

PAGES

33-58

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf02394557

DOI

http://dx.doi.org/10.1007/bf02394557

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1002983419


Indexing Status Check whether this publication has been indexed by Scopus and Web Of Science using the SN Indexing Status Tool
Incoming Citations Browse incoming citations for this publication using opencitations.net

JSON-LD is the canonical representation for SciGraph data.

TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT

[
  {
    "@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json", 
    "about": [
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/1103", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Clinical Sciences", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/11", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Medical and Health Sciences", 
        "type": "DefinedTerm"
      }
    ], 
    "author": [
      {
        "affiliation": {
          "alternateName": "University of Bonn", 
          "id": "https://www.grid.ac/institutes/grid.10388.32", 
          "name": [
            "Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Bonn, Bonn, Germany"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Buenker", 
        "givenName": "Robert J.", 
        "id": "sg:person.010670077610.21", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010670077610.21"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "University of Bonn", 
          "id": "https://www.grid.ac/institutes/grid.10388.32", 
          "name": [
            "Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Bonn, Bonn, Germany"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Peyerimhoff", 
        "givenName": "Sigrid D.", 
        "id": "sg:person.013012724115.14", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.013012724115.14"
        ], 
        "type": "Person"
      }
    ], 
    "citation": [
      {
        "id": "https://doi.org/10.1002/qua.560020603", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1019643376"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0021-9991(70)90010-0", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1022477900"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0009-2614(72)80263-x", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1045677189"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/j100880a036", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1055684407"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1670742", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057747208"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1671985", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057748446"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1673621", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057750081"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1673766", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057750226"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1675154", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057751613"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1675423", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057751881"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1680272", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057756357"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1680359", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057756444"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.1696477", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1057767693"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrev.168.92", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060438115"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrev.168.92", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060438115"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrev.183.23", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060442049"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1103/physrev.183.23", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1060442049"
        ], 
        "type": "CreativeWork"
      }
    ], 
    "datePublished": "1974-08", 
    "datePublishedReg": "1974-08-01", 
    "description": "A configuration selection method for CI calculations is discussed and applied in which the energy lowering produced in a secular equation by the addition of a given test species to a series of dominant configurations is used as an ordering parameter. Configurations with energy lowerings below a given energy cut-off value are not included in the final secular equations but instead a method of estimating the combined effect of the neglected species on the corresponding non-selected CI results is developed. The influence of the choice of main configurations used in the selection process is given close examination as well as the importance of the MO basis employed in the treatment as a whole; in the latter case a non-iterative procedure for obtaining approximate natural orbitals for such calculations is suggested. The resulting configuration selection procedure is equally applicable to all types of electronic states in any nuclear geometry and the results of the associated CI calculations are seen to be essentially equivalent to a complete treatment in which all single- and double-excitation species with respect to aseries of dominant configurations in a given state are included.", 
    "genre": "research_article", 
    "id": "sg:pub.10.1007/bf02394557", 
    "inLanguage": [
      "en"
    ], 
    "isAccessibleForFree": false, 
    "isPartOf": [
      {
        "id": "sg:journal.1134081", 
        "issn": [
          "1432-881X", 
          "1432-2234"
        ], 
        "name": "Theoretical Chemistry Accounts", 
        "type": "Periodical"
      }, 
      {
        "issueNumber": "1", 
        "type": "PublicationIssue"
      }, 
      {
        "type": "PublicationVolume", 
        "volumeNumber": "35"
      }
    ], 
    "name": "Individualized configuration selection in CI calculations with subsequent energy extrapolation", 
    "pagination": "33-58", 
    "productId": [
      {
        "name": "readcube_id", 
        "type": "PropertyValue", 
        "value": [
          "0e35163c03fc29db1efd7a294f107d60ec75e256699774a76b66e4485796f095"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/bf02394557"
        ]
      }, 
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1002983419"
        ]
      }
    ], 
    "sameAs": [
      "https://doi.org/10.1007/bf02394557", 
      "https://app.dimensions.ai/details/publication/pub.1002983419"
    ], 
    "sdDataset": "articles", 
    "sdDatePublished": "2019-04-11T12:59", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-uberresearch-data-dimensions-target-20181106-alternative/cleanup/v134/2549eaecd7973599484d7c17b260dba0a4ecb94b/merge/v9/a6c9fde33151104705d4d7ff012ea9563521a3ce/jats-lookup/v90/0000000365_0000000365/records_71695_00000000.jsonl", 
    "type": "ScholarlyArticle", 
    "url": "http://link.springer.com/10.1007%2FBF02394557"
  }
]
 

Download the RDF metadata as:  json-ld nt turtle xml License info

HOW TO GET THIS DATA PROGRAMMATICALLY:

JSON-LD is a popular format for linked data which is fully compatible with JSON.

curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1007/bf02394557'

N-Triples is a line-based linked data format ideal for batch operations.

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/bf02394557'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/bf02394557'

RDF/XML is a standard XML format for linked data.

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/bf02394557'


 

This table displays all metadata directly associated to this object as RDF triples.

113 TRIPLES      21 PREDICATES      42 URIs      19 LITERALS      7 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/bf02394557 schema:about anzsrc-for:11
2 anzsrc-for:1103
3 schema:author Nbfadaa516b4d4a97b12317e24fc720c8
4 schema:citation https://doi.org/10.1002/qua.560020603
5 https://doi.org/10.1016/0009-2614(72)80263-x
6 https://doi.org/10.1016/0021-9991(70)90010-0
7 https://doi.org/10.1021/j100880a036
8 https://doi.org/10.1063/1.1670742
9 https://doi.org/10.1063/1.1671985
10 https://doi.org/10.1063/1.1673621
11 https://doi.org/10.1063/1.1673766
12 https://doi.org/10.1063/1.1675154
13 https://doi.org/10.1063/1.1675423
14 https://doi.org/10.1063/1.1680272
15 https://doi.org/10.1063/1.1680359
16 https://doi.org/10.1063/1.1696477
17 https://doi.org/10.1103/physrev.168.92
18 https://doi.org/10.1103/physrev.183.23
19 schema:datePublished 1974-08
20 schema:datePublishedReg 1974-08-01
21 schema:description A configuration selection method for CI calculations is discussed and applied in which the energy lowering produced in a secular equation by the addition of a given test species to a series of dominant configurations is used as an ordering parameter. Configurations with energy lowerings below a given energy cut-off value are not included in the final secular equations but instead a method of estimating the combined effect of the neglected species on the corresponding non-selected CI results is developed. The influence of the choice of main configurations used in the selection process is given close examination as well as the importance of the MO basis employed in the treatment as a whole; in the latter case a non-iterative procedure for obtaining approximate natural orbitals for such calculations is suggested. The resulting configuration selection procedure is equally applicable to all types of electronic states in any nuclear geometry and the results of the associated CI calculations are seen to be essentially equivalent to a complete treatment in which all single- and double-excitation species with respect to aseries of dominant configurations in a given state are included.
22 schema:genre research_article
23 schema:inLanguage en
24 schema:isAccessibleForFree false
25 schema:isPartOf N798295c8e23d4dc38b5359603374c1a7
26 N81fa051568b043f79e4033429ede2817
27 sg:journal.1134081
28 schema:name Individualized configuration selection in CI calculations with subsequent energy extrapolation
29 schema:pagination 33-58
30 schema:productId N11d1170c3b5f40fabf480d688ef98a82
31 N20460b48e01343dab9c0b5c7972a7477
32 N8a04ae4c7dba4cff976c1dc09a0c3091
33 schema:sameAs https://app.dimensions.ai/details/publication/pub.1002983419
34 https://doi.org/10.1007/bf02394557
35 schema:sdDatePublished 2019-04-11T12:59
36 schema:sdLicense https://scigraph.springernature.com/explorer/license/
37 schema:sdPublisher Ne06efbb358d64a2e91af11634b27043a
38 schema:url http://link.springer.com/10.1007%2FBF02394557
39 sgo:license sg:explorer/license/
40 sgo:sdDataset articles
41 rdf:type schema:ScholarlyArticle
42 N11d1170c3b5f40fabf480d688ef98a82 schema:name doi
43 schema:value 10.1007/bf02394557
44 rdf:type schema:PropertyValue
45 N20460b48e01343dab9c0b5c7972a7477 schema:name readcube_id
46 schema:value 0e35163c03fc29db1efd7a294f107d60ec75e256699774a76b66e4485796f095
47 rdf:type schema:PropertyValue
48 N798295c8e23d4dc38b5359603374c1a7 schema:issueNumber 1
49 rdf:type schema:PublicationIssue
50 N81fa051568b043f79e4033429ede2817 schema:volumeNumber 35
51 rdf:type schema:PublicationVolume
52 N8a04ae4c7dba4cff976c1dc09a0c3091 schema:name dimensions_id
53 schema:value pub.1002983419
54 rdf:type schema:PropertyValue
55 Nbfadaa516b4d4a97b12317e24fc720c8 rdf:first sg:person.010670077610.21
56 rdf:rest Nc460f7382b6042bab6172ac587e5a3ce
57 Nc460f7382b6042bab6172ac587e5a3ce rdf:first sg:person.013012724115.14
58 rdf:rest rdf:nil
59 Ne06efbb358d64a2e91af11634b27043a schema:name Springer Nature - SN SciGraph project
60 rdf:type schema:Organization
61 anzsrc-for:11 schema:inDefinedTermSet anzsrc-for:
62 schema:name Medical and Health Sciences
63 rdf:type schema:DefinedTerm
64 anzsrc-for:1103 schema:inDefinedTermSet anzsrc-for:
65 schema:name Clinical Sciences
66 rdf:type schema:DefinedTerm
67 sg:journal.1134081 schema:issn 1432-2234
68 1432-881X
69 schema:name Theoretical Chemistry Accounts
70 rdf:type schema:Periodical
71 sg:person.010670077610.21 schema:affiliation https://www.grid.ac/institutes/grid.10388.32
72 schema:familyName Buenker
73 schema:givenName Robert J.
74 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010670077610.21
75 rdf:type schema:Person
76 sg:person.013012724115.14 schema:affiliation https://www.grid.ac/institutes/grid.10388.32
77 schema:familyName Peyerimhoff
78 schema:givenName Sigrid D.
79 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.013012724115.14
80 rdf:type schema:Person
81 https://doi.org/10.1002/qua.560020603 schema:sameAs https://app.dimensions.ai/details/publication/pub.1019643376
82 rdf:type schema:CreativeWork
83 https://doi.org/10.1016/0009-2614(72)80263-x schema:sameAs https://app.dimensions.ai/details/publication/pub.1045677189
84 rdf:type schema:CreativeWork
85 https://doi.org/10.1016/0021-9991(70)90010-0 schema:sameAs https://app.dimensions.ai/details/publication/pub.1022477900
86 rdf:type schema:CreativeWork
87 https://doi.org/10.1021/j100880a036 schema:sameAs https://app.dimensions.ai/details/publication/pub.1055684407
88 rdf:type schema:CreativeWork
89 https://doi.org/10.1063/1.1670742 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057747208
90 rdf:type schema:CreativeWork
91 https://doi.org/10.1063/1.1671985 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057748446
92 rdf:type schema:CreativeWork
93 https://doi.org/10.1063/1.1673621 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057750081
94 rdf:type schema:CreativeWork
95 https://doi.org/10.1063/1.1673766 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057750226
96 rdf:type schema:CreativeWork
97 https://doi.org/10.1063/1.1675154 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057751613
98 rdf:type schema:CreativeWork
99 https://doi.org/10.1063/1.1675423 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057751881
100 rdf:type schema:CreativeWork
101 https://doi.org/10.1063/1.1680272 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057756357
102 rdf:type schema:CreativeWork
103 https://doi.org/10.1063/1.1680359 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057756444
104 rdf:type schema:CreativeWork
105 https://doi.org/10.1063/1.1696477 schema:sameAs https://app.dimensions.ai/details/publication/pub.1057767693
106 rdf:type schema:CreativeWork
107 https://doi.org/10.1103/physrev.168.92 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060438115
108 rdf:type schema:CreativeWork
109 https://doi.org/10.1103/physrev.183.23 schema:sameAs https://app.dimensions.ai/details/publication/pub.1060442049
110 rdf:type schema:CreativeWork
111 https://www.grid.ac/institutes/grid.10388.32 schema:alternateName University of Bonn
112 schema:name Lehrstuhl für Theoretische Chemie, Universität Bonn, Bonn, Germany
113 rdf:type schema:Organization
 




Preview window. Press ESC to close (or click here)


...