Multiplicity, Instability, and SCF Convergence Problems in Hartree–Fock Solutions

Detalhes bibliográficos
Autor(a) principal: Dardenne, L. E.
Data de Publicação: 2000
Outros Autores: Makiuchi, N., Malbouisson, L. A. C., Vianna, J. D. M.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://www.repositorio.ufba.br/ri/handle/ri/12438
Resumo: Texto completo. Acesso restrito. p. 600–610
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spelling Dardenne, L. E.Makiuchi, N.Malbouisson, L. A. C.Vianna, J. D. M.Dardenne, L. E.Makiuchi, N.Malbouisson, L. A. C.Vianna, J. D. M.2013-08-05T09:54:04Z2013-08-05T09:54:04Z20000020-7608http://www.repositorio.ufba.br/ri/handle/ri/12438v. 76Texto completo. Acesso restrito. p. 600–610We present a study of the instability and convergence of Hartree–Fock (HF) ab initio solutions for the diatomic systems H2, LiH,CH, C2, andN2. In our study, we consider real molecular orbitals (MOs) and analyze the classes of single-determinant functions associated to Hartree–Fock–Roothaan (HFR) and Hartree–Fock–Pople–Nesbet (HFPN) equations. To determine the multiple HF solutions, we used either an SCF iterative procedure with aufbau and non-aufbau ordering rules or the algebraic method (AM). Stability conditions were determined using TICS and ASDWstability matrices, derived from the maximum and minimum method of functions (MMF).We examined the relationship between pure SCF convergence criterion with the aufbau ordering rule, and the classification of the HF solution as an extremum point in its respective class of functions. Our results show that (i) in a pure converged SCF calculation, with the aufbau ordering rule, the solutions are not necessarily classified as a minimum of the HF functional with respect to the TICS or ASDW classes of solutions, and (ii) for all studied systems, we obtained local minimum points associated only with the aufbau rule and the solutions of lower energies.Submitted by Santiago Fabio (fabio.ssantiago@hotmail.com) on 2013-07-30T16:51:18Z No. of bitstreams: 1 11111111111111.pdf: 258505 bytes, checksum: 82a73908e48d7797acea4a034879c31c (MD5)Approved for entry into archive by Rodrigo Meirelles(rodrigomei@ufba.br) on 2013-08-05T09:54:04Z (GMT) No. of bitstreams: 1 11111111111111.pdf: 258505 bytes, checksum: 82a73908e48d7797acea4a034879c31c (MD5)Made available in DSpace on 2013-08-05T09:54:04Z (GMT). No. of bitstreams: 1 11111111111111.pdf: 258505 bytes, checksum: 82a73908e48d7797acea4a034879c31c (MD5) Previous issue date: 2000SalvadorInternational Journal of Quantum Chemistryhttp://onlinelibrary-wiley-com.ez10.periodicos.capes.gov.br/doi/10.1002/(SICI)1097-461X(2000)76:5%3C600reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAmultiplicityinstabilitySCF convergenceHartree–Fock solutionsalgebraic methodMultiplicity, Instability, and SCF Convergence Problems in Hartree–Fock SolutionsInternational Journal of Quantum Chemistryinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleenginfo:eu-repo/semantics/openAccessORIGINAL11111111111111.pdf11111111111111.pdfapplication/pdf258505https://repositorio.ufba.br/bitstream/ri/12438/1/11111111111111.pdf82a73908e48d7797acea4a034879c31cMD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/12438/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXT11111111111111.pdf.txt11111111111111.pdf.txtExtracted texttext/plain41590https://repositorio.ufba.br/bitstream/ri/12438/3/11111111111111.pdf.txt35b74f974acc60d6af428ae9ef842d44MD53ri/124382022-08-08 13:17:50.574oai:repositorio.ufba.br:ri/12438VGVybW8gZGUgTGljZW7vv71hLCBu77+9byBleGNsdXNpdm8sIHBhcmEgbyBkZXDvv71zaXRvIG5vIHJlcG9zaXTvv71yaW8gSW5zdGl0dWNpb25hbCBkYSBVRkJBCgogICAgUGVsbyBwcm9jZXNzbyBkZSBzdWJtaXNz77+9byBkZSBkb2N1bWVudG9zLCBvIGF1dG9yIG91IHNldQpyZXByZXNlbnRhbnRlIGxlZ2FsLCBhbyBhY2VpdGFyIGVzc2UgdGVybW8gZGUgbGljZW7vv71hLCBjb25jZWRlIGFvClJlcG9zaXTvv71yaW8gSW5zdGl0dWNpb25hbCBkYSBVbml2ZXJzaWRhZGUgRmVkZXJhbCBkYSBCYWhpYSBvIGRpcmVpdG8KZGUgbWFudGVyIHVtYSBj77+9cGlhIGVtIHNldSByZXBvc2l077+9cmlvIGNvbSBhIGZpbmFsaWRhZGUsIHByaW1laXJhLCAKZGUgcHJlc2VydmHvv73vv71vLiBFc3NlcyB0ZXJtb3MsIG7vv71vIGV4Y2x1c2l2b3MsIG1hbnTvv71tIG9zIGRpcmVpdG9zIGRlIAphdXRvci9jb3B5cmlnaHQsIG1hcyBlbnRlbmRlIG8gZG9jdW1lbnRvIGNvbW8gcGFydGUgZG8gYWNlcnZvIGludGVsZWN0dWFsIGRlc3NhIFVuaXZlcnNpZGFkZS4gCgogICAgUGFyYSBvcyBkb2N1bWVudG9zIHB1YmxpY2Fkb3MgY29tIHJlcGFzc2UgZGUgZGlyZWl0b3MgZGUgZGlzdHJpYnVp77+977+9bywgZXNzZSB0ZXJtbyBkZSBsaWNlbu+/vWEgZW50ZW5kZSBxdWU6IAoKICAgIE1hbnRlbmRvIG9zICBkaXJlaXRvcyBhdXRvcmFpcywgcmVwYXNzYWRvcyBhIHRlcmNlaXJvcywgZW0gY2FzbyAKZGUgcHVibGljYe+/ve+/vWVzLCBvIHJlcG9zaXTvv71yaW8gcG9kZSByZXN0cmluZ2lyIG8gYWNlc3NvIGFvIHRleHRvIAppbnRlZ3JhbCwgbWFzIGxpYmVyYSBhcyBpbmZvcm1h77+977+9ZXMgc29icmUgbyBkb2N1bWVudG8gKE1ldGFkYWRvcyBkZXNjcml0aXZvcykuCgogRGVzdGEgZm9ybWEsIGF0ZW5kZW5kbyBhb3MgYW5zZWlvcyBkZXNzYSB1bml2ZXJzaWRhZGUgCmVtIG1hbnRlciBzdWEgcHJvZHXvv73vv71vIGNpZW5077+9ZmljYSBjb20gYXMgcmVzdHJp77+977+9ZXMgaW1wb3N0YXMgcGVsb3MgCmVkaXRvcmVzIGRlIHBlcmnvv71kaWNvcy4gCgogICAgUGFyYSBhcyBwdWJsaWNh77+977+9ZXMgZW0gaW5pY2lhdGl2YXMgcXVlIHNlZ3VlbSBhIHBvbO+/vXRpY2EgZGUgCkFjZXNzbyBBYmVydG8sIG9zIGRlcO+/vXNpdG9zIGNvbXB1bHPvv71yaW9zIG5lc3NlIHJlcG9zaXTvv71yaW8gbWFudO+/vW0gCm9zIGRpcmVpdG9zIGF1dG9yYWlzLCBtYXMgbWFudO+/vW0gbyBhY2Vzc28gaXJyZXN0cml0byBhbyBtZXRhZGFkb3MgCmUgdGV4dG8gY29tcGxldG8uIEFzc2ltLCBhIGFjZWl0Ye+/ve+/vW8gZGVzc2UgdGVybW8gbu+/vW8gbmVjZXNzaXRhIGRlIApjb25zZW50aW1lbnRvIHBvciBwYXJ0ZSBkZSBhdXRvcmVzL2RldGVudG9yZXMgZG9zIGRpcmVpdG9zLCBwb3IgCmVzdGFyZW0gZW0gaW5pY2lhdGl2YXMgZGUgYWNlc3NvIGFiZXJ0by4KCiAgICBFbSBhbWJvcyBvIGNhc28sIGVzc2UgdGVybW8gZGUgbGljZW7vv71hLCBwb2RlIHNlciBhY2VpdG8gcGVsbyAKYXV0b3IsIGRldGVudG9yZXMgZGUgZGlyZWl0b3MgZS9vdSB0ZXJjZWlyb3MgYW1wYXJhZG9zIHBlbGEgCnVuaXZlcnNpZGFkZS4gRGV2aWRvIGFvcyBkaWZlcmVudGVzIHByb2Nlc3NvcyBwZWxvIHF1YWwgYSBzdWJtaXNz77+9byAKcG9kZSBvY29ycmVyLCBvIHJlcG9zaXTvv71yaW8gcGVybWl0ZSBhIGFjZWl0Ye+/ve+/vW8gZGEgbGljZW7vv71hIHBvciAKdGVyY2Vpcm9zLCBzb21lbnRlIG5vcyBjYXNvcyBkZSBkb2N1bWVudG9zIHByb2R1emlkb3MgcG9yIGludGVncmFudGVzIApkYSBVRkJBIGUgc3VibWV0aWRvcyBwb3IgcGVzc29hcyBhbXBhcmFkYXMgcG9yIGVzdGEgaW5zdGl0dWnvv73vv71vLgo=Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-08-08T16:17:50Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Multiplicity, Instability, and SCF Convergence Problems in Hartree–Fock Solutions
dc.title.alternative.pt_BR.fl_str_mv International Journal of Quantum Chemistry
title Multiplicity, Instability, and SCF Convergence Problems in Hartree–Fock Solutions
spellingShingle Multiplicity, Instability, and SCF Convergence Problems in Hartree–Fock Solutions
Dardenne, L. E.
multiplicity
instability
SCF convergence
Hartree–Fock solutions
algebraic method
title_short Multiplicity, Instability, and SCF Convergence Problems in Hartree–Fock Solutions
title_full Multiplicity, Instability, and SCF Convergence Problems in Hartree–Fock Solutions
title_fullStr Multiplicity, Instability, and SCF Convergence Problems in Hartree–Fock Solutions
title_full_unstemmed Multiplicity, Instability, and SCF Convergence Problems in Hartree–Fock Solutions
title_sort Multiplicity, Instability, and SCF Convergence Problems in Hartree–Fock Solutions
author Dardenne, L. E.
author_facet Dardenne, L. E.
Makiuchi, N.
Malbouisson, L. A. C.
Vianna, J. D. M.
author_role author
author2 Makiuchi, N.
Malbouisson, L. A. C.
Vianna, J. D. M.
author2_role author
author
author
dc.contributor.author.fl_str_mv Dardenne, L. E.
Makiuchi, N.
Malbouisson, L. A. C.
Vianna, J. D. M.
Dardenne, L. E.
Makiuchi, N.
Malbouisson, L. A. C.
Vianna, J. D. M.
dc.subject.por.fl_str_mv multiplicity
instability
SCF convergence
Hartree–Fock solutions
algebraic method
topic multiplicity
instability
SCF convergence
Hartree–Fock solutions
algebraic method
description Texto completo. Acesso restrito. p. 600–610
publishDate 2000
dc.date.issued.fl_str_mv 2000
dc.date.accessioned.fl_str_mv 2013-08-05T09:54:04Z
dc.date.available.fl_str_mv 2013-08-05T09:54:04Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://www.repositorio.ufba.br/ri/handle/ri/12438
dc.identifier.issn.none.fl_str_mv 0020-7608
dc.identifier.number.pt_BR.fl_str_mv v. 76
identifier_str_mv 0020-7608
v. 76
url http://www.repositorio.ufba.br/ri/handle/ri/12438
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv International Journal of Quantum Chemistry
publisher.none.fl_str_mv International Journal of Quantum Chemistry
dc.source.pt_BR.fl_str_mv http://onlinelibrary-wiley-com.ez10.periodicos.capes.gov.br/doi/10.1002/(SICI)1097-461X(2000)76:5%3C600
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
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