Computing the Position-Spread tensor in the CAS-SCF formalism

[Display omitted] •Implementation of the TPS tensor in the MOLPRO code for state-averaged CAS-SCF.•Application to Spiro mixed-valence system.•Presence of a spectacular maximum of the parallel TPS components for charge-transfer. The Total Position Spread (TPS) tensor is a key quantity that describes...

Full description

Saved in:

Bibliographic Details
Published in:	Chemical physics letters Vol. 591; pp. 58 - 63
Main Authors:	El Khatib, Muammar, Leininger, Thierry, Bendazzoli, Gian Luigi, Evangelisti, Stefano
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 20-01-2014 Elsevier
Subjects:	Chemical Sciences or physical chemistry Theoretical and
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Abstract	[Display omitted] •Implementation of the TPS tensor in the MOLPRO code for state-averaged CAS-SCF.•Application to Spiro mixed-valence system.•Presence of a spectacular maximum of the parallel TPS components for charge-transfer. The Total Position Spread (TPS) tensor is a key quantity that describes the mobility of the electrons in a molecular system. The computation of the TPS tensor has been implemented for CAS-SCF wavefunctions in the MOLPRO code. This permits the calculation of this quantity for fairly large systems and wavefunctions having a strong multi-reference character. In order to illustrate the possibilities of the method, we applied the formalism to a mixed-valence Spiro-type system.
AbstractList	The Total Position Spread (TPS) tensor is a key quantity that describes the mobility of the electrons in a molecular system. The computation of the TPS tensor has been implemented for CAS-SCF wavefunctions in the MOLPRO code. This permits the calculation of this quantity for fairly large systems and wavefunctions having a strong multi-reference character. In order to illustrate the possibilities of the method, we applied the formalism to a mixed-valence Spiro-type system. [Display omitted] •Implementation of the TPS tensor in the MOLPRO code for state-averaged CAS-SCF.•Application to Spiro mixed-valence system.•Presence of a spectacular maximum of the parallel TPS components for charge-transfer. The Total Position Spread (TPS) tensor is a key quantity that describes the mobility of the electrons in a molecular system. The computation of the TPS tensor has been implemented for CAS-SCF wavefunctions in the MOLPRO code. This permits the calculation of this quantity for fairly large systems and wavefunctions having a strong multi-reference character. In order to illustrate the possibilities of the method, we applied the formalism to a mixed-valence Spiro-type system.
Author	Bendazzoli, Gian Luigi Leininger, Thierry Evangelisti, Stefano El Khatib, Muammar
Author_xml	– sequence: 1 givenname: Muammar surname: El Khatib fullname: El Khatib, Muammar organization: Laboratoire de Chimie et Physique Quantiques, Université de Toulouse et CNRS, 118, Route de Narbonne, F-31062 Toulouse Cedex, France – sequence: 2 givenname: Thierry surname: Leininger fullname: Leininger, Thierry email: thierry.leininger@irsamc.ups-tlse.fr organization: Laboratoire de Chimie et Physique Quantiques, Université de Toulouse et CNRS, 118, Route de Narbonne, F-31062 Toulouse Cedex, France – sequence: 3 givenname: Gian Luigi surname: Bendazzoli fullname: Bendazzoli, Gian Luigi organization: P.A.M. Università di Bologna, Dipartimento di Chimica Industriale ‘Toso Montanari’, Viale Risorgimento 4, I-40136 Bologna, Italy – sequence: 4 givenname: Stefano surname: Evangelisti fullname: Evangelisti, Stefano organization: Laboratoire de Chimie et Physique Quantiques, Université de Toulouse et CNRS, 118, Route de Narbonne, F-31062 Toulouse Cedex, France
BackLink	https://hal.science/hal-00914823$$DView record in HAL
BookMark	eNp9kE9LxDAQxYOs4Lr6DTz06qF10qT_DgpLcV1hQWH1HLLpxM3SNksSF_z2tlY8ehrmzXsD73dJZr3tkZAbCgkFmt8dEnVsMYQkBcoGKYESzsiclgWLOefljMwBoIrTnPILcun9YVgpy-ic3Ne2O34G039EYY_Rq_UmGNvH26ND2UQBe29dZPqfa73cxtt6FWnrOtka312Rcy1bj9e_c0HeV49v9TrevDw918tNrBiHEOscmwI0qF1a0UwXOW-KQmZVySuATLI0b1hW0YpTQMmrbKd03nCNTBWy1FqzBbmd_u5lK47OdNJ9CSuNWC83YtSGdpSXKTvRwcsnr3LWe4f6L0BBjLjEQUy4xIhrVAdcQ-xhiuHQ42TQCa8M9gob41AF0Vjz_4NvSnR1cQ
CitedBy_id	crossref_primary_10_1063_5_0056226 crossref_primary_10_1007_s00214_018_2377_y crossref_primary_10_1021_acs_jpca_6b01043 crossref_primary_10_1002_qua_25569 crossref_primary_10_1002_qua_25600 crossref_primary_10_1021_jp503145u crossref_primary_10_1039_C6CP07617C crossref_primary_10_1007_s00214_015_1625_7 crossref_primary_10_1007_s00214_024_03091_3 crossref_primary_10_1063_1_4936585 crossref_primary_10_1155_2015_475890 crossref_primary_10_1016_j_cplett_2016_10_005 crossref_primary_10_1002_jcc_23557 crossref_primary_10_1007_s00214_018_2387_9 crossref_primary_10_1063_1_4913734
Cites_doi	10.1143/JPSJ.17.1100 10.1016/0009-2614(72)80393-2 10.1103/PhysRevLett.82.370 10.1103/PhysRevLett.95.196805 10.1063/1.464087 10.1063/1.448627 10.1002/(SICI)1096-987X(199708)18:11<1329::AID-JCC1>3.0.CO;2-N 10.1103/PhysRevB.62.1666 10.1103/PhysRev.133.A171 10.1002/qua.22223 10.2174/138527211797636219 10.1016/0009-2614(85)80025-7 10.1002/jcc.20982 10.1103/PhysRevLett.96.137601 10.1063/1.455702 10.1002/qua.560480830 10.1063/1.1672392 10.1016/0301-0104(80)80045-0 10.1063/1.2176604 10.1063/1.4789493 10.1007/BF01120130 10.1098/rspa.1975.0095 10.1007/11751540_79
ContentType	Journal Article
Copyright	2013 Elsevier B.V. Distributed under a Creative Commons Attribution 4.0 International License
Copyright_xml	– notice: 2013 Elsevier B.V. – notice: Distributed under a Creative Commons Attribution 4.0 International License
DBID	AAYXX CITATION 1XC
DOI	10.1016/j.cplett.2013.10.080
DatabaseName	CrossRef Hyper Article en Ligne (HAL)
DatabaseTitle	CrossRef
DatabaseTitleList
DeliveryMethod	fulltext_linktorsrc
Discipline	Chemistry
EISSN	1873-4448
EndPage	63
ExternalDocumentID	oai_HAL_hal_00914823v1 10_1016_j_cplett_2013_10_080 S0009261413013602
GroupedDBID	--K --M -DZ -~X .~1 0R~ 1B1 1RT 1~. 1~5 29B 4.4 457 4G. 53G 5GY 5VS 7-5 71M 8P~ 9JN AABNK AABXZ AACTN AAEDW AAIAV AAIKJ AAKOC AALRI AAOAW AAQFI AARLI AAXUO ABFNM ABMAC ABNEU ABXDB ABXRA ABYKQ ACDAQ ACFVG ACGFS ACNCT ACRLP ADBBV ADECG ADEZE AEBSH AEKER AENEX AEZYN AFKWA AFRZQ AFTJW AFZHZ AGUBO AGYEJ AHHHB AIEXJ AIKHN AITUG AIVDX AJBFU AJOXV AJSZI ALMA_UNASSIGNED_HOLDINGS AMFUW AMRAJ AXJTR BKOJK BLXMC CS3 DU5 EBS EFJIC EFLBG EJD EO8 EO9 EP2 EP3 F5P FDB FIRID FLBIZ FNPLU FYGXN G-Q GBLVA IHE J1W K-O KOM M36 M38 M41 MAGPM MO0 N9A O-L O9- OAUVE OGIMB OZT P-8 P-9 P2P PC. Q38 RIG RNS ROL RPZ SDF SDG SDP SES SPC SPCBC SPD SSK SSM SSQ T5K TN5 UPT WH7 YK3 ZMT ~02 ~G- 0SF 6TJ AAEDT AAQXK AAXKI AAYJJ AAYXX ACNNM ADMUD ADVLN AFFNX AFJKZ AGHFR AI. AJQLL AKRWK ASPBG AVWKF AZFZN BBWZM CITATION FEDTE FGOYB HMU HMV HVGLF HZ~ H~9 NDZJH OHT R2- SCB SCH SEW SPG SSZ UQL VH1 WUQ ZCG 1XC
ID	FETCH-LOGICAL-c340t-f6ed70f0cb2915f764d77a59849005a326d35919410ea495bcf6d4fe3c7a8fff3
ISSN	0009-2614
IngestDate	Tue Oct 15 15:46:42 EDT 2024 Thu Sep 26 17:21:14 EDT 2024 Fri Feb 23 02:27:23 EST 2024
IsPeerReviewed	true
IsScholarly	true
Language	English
License	Distributed under a Creative Commons Attribution 4.0 International License: http://creativecommons.org/licenses/by/4.0
LinkModel	OpenURL
MergedId	FETCHMERGED-LOGICAL-c340t-f6ed70f0cb2915f764d77a59849005a326d35919410ea495bcf6d4fe3c7a8fff3
ORCID	0000-0002-7373-0966 0000-0001-8782-443X
PageCount	6
ParticipantIDs	hal_primary_oai_HAL_hal_00914823v1 crossref_primary_10_1016_j_cplett_2013_10_080 elsevier_sciencedirect_doi_10_1016_j_cplett_2013_10_080
PublicationCentury	2000
PublicationDate	2014-01-20
PublicationDateYYYYMMDD	2014-01-20
PublicationDate_xml	– month: 01 year: 2014 text: 2014-01-20 day: 20
PublicationDecade	2010
PublicationTitle	Chemical physics letters
PublicationYear	2014
Publisher	Elsevier B.V Elsevier
Publisher_xml	– name: Elsevier B.V – name: Elsevier
References	Resta (b0025) 2006; 96 Helal, Evangelisti, Leininger, Maynau (b0110) 2009; 30 Helal, Bories, Evangelisti, Leininger, Maynau (b0105) 2006; 3980 Widmark, Malmqvist, Roos (b0120) 1990; 77 Kohn (b0005) 1964; 133 Hehre, Stewart, Pople (b0115) 1969; 51 Kubo (b0040) 1962; 17 Brea, El Khatib, Angeli, Bendazzoli, Evangelisti, Leininger (b0045) 2013 Resta, Sorella (b0010) 1999; 82 NEPTUNUS, a Full CI program written by G.L. Bendazzoli and S. Evangelisti, with contributions by L. Gagliardi, A. Monari, M. Verdicchio. Souza, Wilkens, Martin (b0020) 2000; 62 Knowles, Werner (b0100) 1985; 115 Resta (b0015) 2005; 95 Bendazzoli, Evangelisti (b0055) 1993; 27 Roos, Taylor, Siegbahn (b0075) 1980; 48 Resta (b0030) 2006; 124 Ángyán (b0080) 2009; 109 Razi Naqvi (b0135) 1972; 15 . Werner, Knowles (b0095) 1985; 82 Ángyán (b0035) 2011; 15 Bendazzoli, Evangelisti (b0050) 1993; 98 Longuet-Higgins (b0140) 1975; 344 von Neumann, Wigner (b0130) 1929; 30 Angeli, Bendazzoli, Evangelisti (b0085) 2013; 138 DALTON, a molecular electronic structure program, Release 2.0, 2005. Available from Gagliardi, Bendazzoli, Evangelisti (b0060) 1997; 18 Bauschlicher, Langhoff (b0125) 1988; 89 MOLPRO is a package of ab initio programs written by H.-J. Werner, et al., see Brea (10.1016/j.cplett.2013.10.080_b0045) 2013 Resta (10.1016/j.cplett.2013.10.080_b0010) 1999; 82 Angeli (10.1016/j.cplett.2013.10.080_b0085) 2013; 138 Resta (10.1016/j.cplett.2013.10.080_b0015) 2005; 95 Widmark (10.1016/j.cplett.2013.10.080_b0120) 1990; 77 Helal (10.1016/j.cplett.2013.10.080_b0105) 2006; 3980 Ángyán (10.1016/j.cplett.2013.10.080_b0080) 2009; 109 Kohn (10.1016/j.cplett.2013.10.080_b0005) 1964; 133 von Neumann (10.1016/j.cplett.2013.10.080_b0130) 1929; 30 Werner (10.1016/j.cplett.2013.10.080_b0095) 1985; 82 Roos (10.1016/j.cplett.2013.10.080_b0075) 1980; 48 Longuet-Higgins (10.1016/j.cplett.2013.10.080_b0140) 1975; 344 Bendazzoli (10.1016/j.cplett.2013.10.080_b0050) 1993; 98 Bauschlicher (10.1016/j.cplett.2013.10.080_b0125) 1988; 89 Razi Naqvi (10.1016/j.cplett.2013.10.080_b0135) 1972; 15 Bendazzoli (10.1016/j.cplett.2013.10.080_b0055) 1993; 27 Helal (10.1016/j.cplett.2013.10.080_b0110) 2009; 30 Resta (10.1016/j.cplett.2013.10.080_b0025) 2006; 96 10.1016/j.cplett.2013.10.080_b0090 10.1016/j.cplett.2013.10.080_b0070 Souza (10.1016/j.cplett.2013.10.080_b0020) 2000; 62 Resta (10.1016/j.cplett.2013.10.080_b0030) 2006; 124 Knowles (10.1016/j.cplett.2013.10.080_b0100) 1985; 115 10.1016/j.cplett.2013.10.080_b0065 Hehre (10.1016/j.cplett.2013.10.080_b0115) 1969; 51 Ángyán (10.1016/j.cplett.2013.10.080_b0035) 2011; 15 Kubo (10.1016/j.cplett.2013.10.080_b0040) 1962; 17 Gagliardi (10.1016/j.cplett.2013.10.080_b0060) 1997; 18
References_xml	– volume: 15 start-page: 3609 year: 2011 ident: b0035 publication-title: Curr. Org. Chem. contributor: fullname: Ángyán – volume: 109 start-page: 2340 year: 2009 ident: b0080 publication-title: Int. J. Quantum Chem. contributor: fullname: Ángyán – volume: 48 start-page: 157 year: 1980 ident: b0075 publication-title: Chem. Phys. contributor: fullname: Siegbahn – volume: 30 start-page: 83 year: 2009 ident: b0110 publication-title: J. Comput. Chem. contributor: fullname: Maynau – volume: 96 start-page: 137601 year: 2006 ident: b0025 publication-title: Phys. Rev. Lett. contributor: fullname: Resta – volume: 89 start-page: 4246 year: 1988 ident: b0125 publication-title: J. Chem. Phys. contributor: fullname: Langhoff – volume: 344 start-page: 147 year: 1975 ident: b0140 publication-title: Proc. R. Soc. Lond. Ser., A. contributor: fullname: Longuet-Higgins – volume: 138 start-page: 054314 year: 2013 ident: b0085 publication-title: J. Chem. Phys. contributor: fullname: Evangelisti – volume: 30 start-page: 467 year: 1929 ident: b0130 publication-title: Z. Phys. contributor: fullname: Wigner – volume: 18 start-page: 1329 year: 1997 ident: b0060 publication-title: J. Comput. Chem. contributor: fullname: Evangelisti – volume: 82 start-page: 370 year: 1999 ident: b0010 publication-title: Phys. Rev. Lett. contributor: fullname: Sorella – volume: 124 start-page: 104104 year: 2006 ident: b0030 publication-title: J. Chem. Phys. contributor: fullname: Resta – volume: 62 start-page: 1666 year: 2000 ident: b0020 publication-title: Phys. Rev. B contributor: fullname: Martin – volume: 95 start-page: 196805 year: 2005 ident: b0015 publication-title: Phys. Rev. Lett. contributor: fullname: Resta – volume: 27 start-page: 287 year: 1993 ident: b0055 publication-title: Int. J. Quantum Chem. Symp. contributor: fullname: Evangelisti – volume: 17 start-page: 1100 year: 1962 ident: b0040 publication-title: J. Phys. Soc. Jpn. contributor: fullname: Kubo – volume: 3980 start-page: 744 year: 2006 ident: b0105 publication-title: Lect. Notes Comput. Sci. contributor: fullname: Maynau – volume: 133 start-page: A171 year: 1964 ident: b0005 publication-title: Phys. Rev. contributor: fullname: Kohn – year: 2013 ident: b0045 publication-title: J. Theor. Comput. Chem. contributor: fullname: Leininger – volume: 82 start-page: 5053 year: 1985 ident: b0095 publication-title: J. Chem. Phys. contributor: fullname: Knowles – volume: 15 start-page: 634 year: 1972 ident: b0135 publication-title: Chem. Phys. Lett. contributor: fullname: Razi Naqvi – volume: 51 start-page: 2657 year: 1969 ident: b0115 publication-title: J. Chem. Phys. contributor: fullname: Pople – volume: 115 start-page: 259 year: 1985 ident: b0100 publication-title: Chem. Phys. Lett. contributor: fullname: Werner – volume: 98 start-page: 3141 year: 1993 ident: b0050 publication-title: J. Chem. Phys. contributor: fullname: Evangelisti – volume: 77 start-page: 291 year: 1990 ident: b0120 publication-title: Theor. Chim. Acta contributor: fullname: Roos – volume: 17 start-page: 1100 year: 1962 ident: 10.1016/j.cplett.2013.10.080_b0040 publication-title: J. Phys. Soc. Jpn. doi: 10.1143/JPSJ.17.1100 contributor: fullname: Kubo – volume: 15 start-page: 634 year: 1972 ident: 10.1016/j.cplett.2013.10.080_b0135 publication-title: Chem. Phys. Lett. doi: 10.1016/0009-2614(72)80393-2 contributor: fullname: Razi Naqvi – ident: 10.1016/j.cplett.2013.10.080_b0065 – ident: 10.1016/j.cplett.2013.10.080_b0090 – volume: 82 start-page: 370 year: 1999 ident: 10.1016/j.cplett.2013.10.080_b0010 publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.82.370 contributor: fullname: Resta – volume: 95 start-page: 196805 year: 2005 ident: 10.1016/j.cplett.2013.10.080_b0015 publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.95.196805 contributor: fullname: Resta – volume: 98 start-page: 3141 year: 1993 ident: 10.1016/j.cplett.2013.10.080_b0050 publication-title: J. Chem. Phys. doi: 10.1063/1.464087 contributor: fullname: Bendazzoli – volume: 30 start-page: 467 year: 1929 ident: 10.1016/j.cplett.2013.10.080_b0130 publication-title: Z. Phys. contributor: fullname: von Neumann – volume: 82 start-page: 5053 year: 1985 ident: 10.1016/j.cplett.2013.10.080_b0095 publication-title: J. Chem. Phys. doi: 10.1063/1.448627 contributor: fullname: Werner – volume: 18 start-page: 1329 year: 1997 ident: 10.1016/j.cplett.2013.10.080_b0060 publication-title: J. Comput. Chem. doi: 10.1002/(SICI)1096-987X(199708)18:11<1329::AID-JCC1>3.0.CO;2-N contributor: fullname: Gagliardi – volume: 62 start-page: 1666 year: 2000 ident: 10.1016/j.cplett.2013.10.080_b0020 publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.62.1666 contributor: fullname: Souza – volume: 133 start-page: A171 year: 1964 ident: 10.1016/j.cplett.2013.10.080_b0005 publication-title: Phys. Rev. doi: 10.1103/PhysRev.133.A171 contributor: fullname: Kohn – ident: 10.1016/j.cplett.2013.10.080_b0070 – volume: 109 start-page: 2340 year: 2009 ident: 10.1016/j.cplett.2013.10.080_b0080 publication-title: Int. J. Quantum Chem. doi: 10.1002/qua.22223 contributor: fullname: Ángyán – volume: 15 start-page: 3609 year: 2011 ident: 10.1016/j.cplett.2013.10.080_b0035 publication-title: Curr. Org. Chem. doi: 10.2174/138527211797636219 contributor: fullname: Ángyán – volume: 115 start-page: 259 year: 1985 ident: 10.1016/j.cplett.2013.10.080_b0100 publication-title: Chem. Phys. Lett. doi: 10.1016/0009-2614(85)80025-7 contributor: fullname: Knowles – volume: 30 start-page: 83 year: 2009 ident: 10.1016/j.cplett.2013.10.080_b0110 publication-title: J. Comput. Chem. doi: 10.1002/jcc.20982 contributor: fullname: Helal – volume: 96 start-page: 137601 year: 2006 ident: 10.1016/j.cplett.2013.10.080_b0025 publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.96.137601 contributor: fullname: Resta – volume: 89 start-page: 4246 year: 1988 ident: 10.1016/j.cplett.2013.10.080_b0125 publication-title: J. Chem. Phys. doi: 10.1063/1.455702 contributor: fullname: Bauschlicher – volume: 27 start-page: 287 year: 1993 ident: 10.1016/j.cplett.2013.10.080_b0055 publication-title: Int. J. Quantum Chem. Symp. doi: 10.1002/qua.560480830 contributor: fullname: Bendazzoli – volume: 51 start-page: 2657 year: 1969 ident: 10.1016/j.cplett.2013.10.080_b0115 publication-title: J. Chem. Phys. doi: 10.1063/1.1672392 contributor: fullname: Hehre – volume: 48 start-page: 157 year: 1980 ident: 10.1016/j.cplett.2013.10.080_b0075 publication-title: Chem. Phys. doi: 10.1016/0301-0104(80)80045-0 contributor: fullname: Roos – volume: 124 start-page: 104104 year: 2006 ident: 10.1016/j.cplett.2013.10.080_b0030 publication-title: J. Chem. Phys. doi: 10.1063/1.2176604 contributor: fullname: Resta – volume: 138 start-page: 054314 year: 2013 ident: 10.1016/j.cplett.2013.10.080_b0085 publication-title: J. Chem. Phys. doi: 10.1063/1.4789493 contributor: fullname: Angeli – year: 2013 ident: 10.1016/j.cplett.2013.10.080_b0045 publication-title: J. Theor. Comput. Chem. contributor: fullname: Brea – volume: 77 start-page: 291 year: 1990 ident: 10.1016/j.cplett.2013.10.080_b0120 publication-title: Theor. Chim. Acta doi: 10.1007/BF01120130 contributor: fullname: Widmark – volume: 344 start-page: 147 year: 1975 ident: 10.1016/j.cplett.2013.10.080_b0140 publication-title: Proc. R. Soc. Lond. Ser., A. doi: 10.1098/rspa.1975.0095 contributor: fullname: Longuet-Higgins – volume: 3980 start-page: 744 year: 2006 ident: 10.1016/j.cplett.2013.10.080_b0105 publication-title: Lect. Notes Comput. Sci. doi: 10.1007/11751540_79 contributor: fullname: Helal
SSID	ssj0001351
Score	2.2420547
Snippet	[Display omitted] •Implementation of the TPS tensor in the MOLPRO code for state-averaged CAS-SCF.•Application to Spiro mixed-valence system.•Presence of a... The Total Position Spread (TPS) tensor is a key quantity that describes the mobility of the electrons in a molecular system. The computation of the TPS tensor...
SourceID	hal crossref elsevier
SourceType	Open Access Repository Aggregation Database Publisher
StartPage	58
SubjectTerms	Chemical Sciences or physical chemistry Theoretical and
Title	Computing the Position-Spread tensor in the CAS-SCF formalism
URI	https://dx.doi.org/10.1016/j.cplett.2013.10.080 https://hal.science/hal-00914823
Volume	591
hasFullText	1
inHoldings	1
isFullTextHit
isPrint
link	http://sdu.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwtV1La9tAEF4c59BeSp80fSFKb2aD5F1ppaPrOnXbtBSUQm5itY_EwcimiXvIr-_MPqwQU_qAXoRYIa2Y-TQ7O_pmhpA3Shim27agbWEZ5dZqKlWuaG7Ksao0K4wrxzCvxZfT8t2MzwaDmOzXj_1XTcMY6BozZ_9C29uHwgCcg87hCFqH4x_p3bdpiElQXwMni9Zr8A71CPnqjoHurk4nNa2nRz6DcRmLCca6BbGUgA9-XI6WLvOn98GXo0_nMKn7ofN5IzEJrqf3uL4TAQ7YbrtnG781nZbX1yufl_0eDczxZnG2uOnbn5kl2p5AQ7OyW92MTmTIaKHjtA-Z7aTNBDNcUdi6-UiC8Za3FIAV7stuRtOc-05ewbj6Gu9hmfZmcWcB8LGIi0O1RqEgdY8dInvPt4u6VVq7xhfB94CFPGMF1iTdH4PByodkf_Jhdvpxu6ZjH8PYkw9viEmYjim4O9evnJy98xiud-7LyX1yL-w7kokHzAMyMN1Dcmca2_09Ij1wEoBGcgs4iQdOsujc1QCcZAucx-Tb0exkOqehtwZVjKdX1BZGi9Smqh1XWW5FwbUQMq9KXoFdluDUawbSr3iWGgmb6FbZQnNrmBKytNayJ2TYrTrzlCTSlIqXvC24yLnm8HFXpTQKVlIF_icXB4RGYTRrX0KlidzCi8YLr0Hh4SgI74CIKLEmuIHevWtAyb-58zUIeDsJVk6fT44bHAPFYcVb9iN79s-Pf07u9hB_QYZX3zfmJdm71JtXAS8_ARFWjCU
link.rule.ids	230,315,782,786,887,27935,27936
linkProvider	Elsevier
openUrl	ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Computing+the+Position-Spread+tensor+in+the+CAS-SCF+formalism&rft.jtitle=Chemical+physics+letters&rft.au=El+Khatib%2C+Muammar&rft.au=Leininger%2C+Thierry&rft.au=Bendazzoli%2C+Gian+Luigi&rft.au=Evangelisti%2C+Stefano&rft.date=2014-01-20&rft.pub=Elsevier+B.V&rft.issn=0009-2614&rft.eissn=1873-4448&rft.volume=591&rft.spage=58&rft.epage=63&rft_id=info:doi/10.1016%2Fj.cplett.2013.10.080&rft.externalDocID=S0009261413013602
thumbnail_l	http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0009-2614&client=summon
thumbnail_m	http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0009-2614&client=summon
thumbnail_s	http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0009-2614&client=summon