The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function

An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation ampli...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Xu, Enhua [verfasserIn] Li, Shuhua

Format:	Artikel
Sprache:	Englisch

Erschienen:	2015

Übergeordnetes Werk:	Enthalten in: The journal of chemical physics - Melville, NY : AIP, 1933, 142(2015), 9
Übergeordnetes Werk:	volume:142 ; year:2015 ; number:9

Links:	Link aufrufen

Katalog-ID:	OLC1965730965

Internformat


LEADER	01000caa a2200265 4500
001	OLC1965730965
003	DE-627
005	20230714164319.0
007	tu
008	160206s2015 xx \|\|\|\|\| 00\| \|\|eng c
028	5	2	\|a PQ20160617
035			\|a (DE-627)OLC1965730965
035			\|a (DE-599)GBVOLC1965730965
035			\|a (PRQ)p834-82edc35434da11fbf32922db3d68f2139056145a030122fe4324ac2def5057930
035			\|a (KEY)0048355920150000142000900000externallycorrectedcoupledclusterapproachwithfoura
040			\|a DE-627 \|b ger \|c DE-627 \|e rakwb
041			\|a eng
082	0	4	\|a 540 \|a 530 \|q DNB
100	1		\|a Xu, Enhua \|e verfasserin \|4 aut
245	1	4	\|a The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function
264		1	\|c 2015
336			\|a Text \|b txt \|2 rdacontent
337			\|a ohne Hilfsmittel zu benutzen \|b n \|2 rdamedia
338			\|a Band \|b nc \|2 rdacarrier
520			\|a An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.
700	1		\|a Li, Shuhua \|4 oth
773	0	8	\|i Enthalten in \|t The journal of chemical physics \|d Melville, NY : AIP, 1933 \|g 142(2015), 9 \|w (DE-627)129079049 \|w (DE-600)3113-6 \|w (DE-576)014411660 \|x 0021-9606 \|7 nnns
773	1	8	\|g volume:142 \|g year:2015 \|g number:9
856	4	2	\|u http://www.ncbi.nlm.nih.gov/pubmed/25747073
912			\|a GBV_USEFLAG_A
912			\|a SYSFLAG_A
912			\|a GBV_OLC
912			\|a SSG-OLC-PHY
912			\|a SSG-OLC-CHE
912			\|a SSG-OLC-PHA
912			\|a SSG-OLC-DE-84
912			\|a GBV_ILN_21
912			\|a GBV_ILN_59
912			\|a GBV_ILN_70
912			\|a GBV_ILN_2016
912			\|a GBV_ILN_2279
951			\|a AR
952			\|d 142 \|j 2015 \|e 9

Indexfelder

author_variant	e x ex
matchkey_str	article:00219606:2015----::hetralcretdopecutrprahihornfvbdcutrf
hierarchy_sort_str	2015
publishDate	2015
allfields	PQ20160617 (DE-627)OLC1965730965 (DE-599)GBVOLC1965730965 (PRQ)p834-82edc35434da11fbf32922db3d68f2139056145a030122fe4324ac2def5057930 (KEY)0048355920150000142000900000externallycorrectedcoupledclusterapproachwithfoura DE-627 ger DE-627 rakwb eng 540 530 DNB Xu, Enhua verfasserin aut The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods. Li, Shuhua oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 142(2015), 9 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:142 year:2015 number:9 http://www.ncbi.nlm.nih.gov/pubmed/25747073 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 142 2015 9
spelling	PQ20160617 (DE-627)OLC1965730965 (DE-599)GBVOLC1965730965 (PRQ)p834-82edc35434da11fbf32922db3d68f2139056145a030122fe4324ac2def5057930 (KEY)0048355920150000142000900000externallycorrectedcoupledclusterapproachwithfoura DE-627 ger DE-627 rakwb eng 540 530 DNB Xu, Enhua verfasserin aut The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods. Li, Shuhua oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 142(2015), 9 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:142 year:2015 number:9 http://www.ncbi.nlm.nih.gov/pubmed/25747073 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 142 2015 9
allfields_unstemmed	PQ20160617 (DE-627)OLC1965730965 (DE-599)GBVOLC1965730965 (PRQ)p834-82edc35434da11fbf32922db3d68f2139056145a030122fe4324ac2def5057930 (KEY)0048355920150000142000900000externallycorrectedcoupledclusterapproachwithfoura DE-627 ger DE-627 rakwb eng 540 530 DNB Xu, Enhua verfasserin aut The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods. Li, Shuhua oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 142(2015), 9 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:142 year:2015 number:9 http://www.ncbi.nlm.nih.gov/pubmed/25747073 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 142 2015 9
allfieldsGer	PQ20160617 (DE-627)OLC1965730965 (DE-599)GBVOLC1965730965 (PRQ)p834-82edc35434da11fbf32922db3d68f2139056145a030122fe4324ac2def5057930 (KEY)0048355920150000142000900000externallycorrectedcoupledclusterapproachwithfoura DE-627 ger DE-627 rakwb eng 540 530 DNB Xu, Enhua verfasserin aut The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods. Li, Shuhua oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 142(2015), 9 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:142 year:2015 number:9 http://www.ncbi.nlm.nih.gov/pubmed/25747073 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 142 2015 9
allfieldsSound	PQ20160617 (DE-627)OLC1965730965 (DE-599)GBVOLC1965730965 (PRQ)p834-82edc35434da11fbf32922db3d68f2139056145a030122fe4324ac2def5057930 (KEY)0048355920150000142000900000externallycorrectedcoupledclusterapproachwithfoura DE-627 ger DE-627 rakwb eng 540 530 DNB Xu, Enhua verfasserin aut The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods. Li, Shuhua oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 142(2015), 9 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:142 year:2015 number:9 http://www.ncbi.nlm.nih.gov/pubmed/25747073 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 142 2015 9
language	English
source	Enthalten in The journal of chemical physics 142(2015), 9 volume:142 year:2015 number:9
sourceStr	Enthalten in The journal of chemical physics 142(2015), 9 volume:142 year:2015 number:9
format_phy_str_mv	Article
institution	findex.gbv.de
dewey-raw	540
isfreeaccess_bool	false
container_title	The journal of chemical physics
authorswithroles_txt_mv	Xu, Enhua @@aut@@ Li, Shuhua @@oth@@
publishDateDaySort_date	2015-01-01T00:00:00Z
hierarchy_top_id	129079049
dewey-sort	3540
id	OLC1965730965
language_de	englisch
fullrecord	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a2200265 4500</leader><controlfield tag="001">OLC1965730965</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230714164319.0</controlfield><controlfield tag="007">tu</controlfield><controlfield tag="008">160206s2015 xx \|\|\|\|\| 00\| \|\|eng c</controlfield><datafield tag="028" ind1="5" ind2="2"><subfield code="a">PQ20160617</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)OLC1965730965</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)GBVOLC1965730965</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(PRQ)p834-82edc35434da11fbf32922db3d68f2139056145a030122fe4324ac2def5057930</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(KEY)0048355920150000142000900000externallycorrectedcoupledclusterapproachwithfoura</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="a">530</subfield><subfield code="q">DNB</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Xu, Enhua</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="4"><subfield code="a">The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2015</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">ohne Hilfsmittel zu benutzen</subfield><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Band</subfield><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Li, Shuhua</subfield><subfield code="4">oth</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">The journal of chemical physics</subfield><subfield code="d">Melville, NY : AIP, 1933</subfield><subfield code="g">142(2015), 9</subfield><subfield code="w">(DE-627)129079049</subfield><subfield code="w">(DE-600)3113-6</subfield><subfield code="w">(DE-576)014411660</subfield><subfield code="x">0021-9606</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:142</subfield><subfield code="g">year:2015</subfield><subfield code="g">number:9</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="u">http://www.ncbi.nlm.nih.gov/pubmed/25747073</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_OLC</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHY</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-CHE</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHA</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-DE-84</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_21</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_59</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2016</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2279</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">142</subfield><subfield code="j">2015</subfield><subfield code="e">9</subfield></datafield></record></collection>
author	Xu, Enhua
spellingShingle	Xu, Enhua ddc 540 The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function
authorStr	Xu, Enhua
ppnlink_with_tag_str_mv	@@773@@(DE-627)129079049
format	Article
dewey-ones	540 - Chemistry & allied sciences 530 - Physics
delete_txt_mv	keep
author_role	aut
collection	OLC
remote_str	false
illustrated	Not Illustrated
issn	0021-9606
topic_title	540 530 DNB The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function
topic	ddc 540
topic_unstemmed	ddc 540
topic_browse	ddc 540
format_facet	Aufsätze Gedruckte Aufsätze
format_main_str_mv	Text Zeitschrift/Artikel
carriertype_str_mv	nc
author2_variant	s l sl
hierarchy_parent_title	The journal of chemical physics
hierarchy_parent_id	129079049
dewey-tens	540 - Chemistry 530 - Physics
hierarchy_top_title	The journal of chemical physics
isfreeaccess_txt	false
familylinks_str_mv	(DE-627)129079049 (DE-600)3113-6 (DE-576)014411660
title	The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function
ctrlnum	(DE-627)OLC1965730965 (DE-599)GBVOLC1965730965 (PRQ)p834-82edc35434da11fbf32922db3d68f2139056145a030122fe4324ac2def5057930 (KEY)0048355920150000142000900000externallycorrectedcoupledclusterapproachwithfoura
title_full	The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function
author_sort	Xu, Enhua
journal	The journal of chemical physics
journalStr	The journal of chemical physics
lang_code	eng
isOA_bool	false
dewey-hundreds	500 - Science
recordtype	marc
publishDateSort	2015
contenttype_str_mv	txt
author_browse	Xu, Enhua
container_volume	142
class	540 530 DNB
format_se	Aufsätze
author-letter	Xu, Enhua
dewey-full	540 530
title_sort	externally corrected coupled cluster approach with four- and five-body clusters from the casscf wave function
title_auth	The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function
abstract	An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.
abstractGer	An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.
abstract_unstemmed	An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.
collection_details	GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279
container_issue	9
title_short	The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function
url	http://www.ncbi.nlm.nih.gov/pubmed/25747073
remote_bool	false
author2	Li, Shuhua
author2Str	Li, Shuhua
ppnlink	129079049
mediatype_str_mv	n
isOA_txt	false
hochschulschrift_bool	false
author2_role	oth
up_date	2024-07-03T18:56:03.619Z
_version_	1803585284864999424
fullrecord_marcxml	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a2200265 4500</leader><controlfield tag="001">OLC1965730965</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230714164319.0</controlfield><controlfield tag="007">tu</controlfield><controlfield tag="008">160206s2015 xx \|\|\|\|\| 00\| \|\|eng c</controlfield><datafield tag="028" ind1="5" ind2="2"><subfield code="a">PQ20160617</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)OLC1965730965</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)GBVOLC1965730965</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(PRQ)p834-82edc35434da11fbf32922db3d68f2139056145a030122fe4324ac2def5057930</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(KEY)0048355920150000142000900000externallycorrectedcoupledclusterapproachwithfoura</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="a">530</subfield><subfield code="q">DNB</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Xu, Enhua</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="4"><subfield code="a">The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2015</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">ohne Hilfsmittel zu benutzen</subfield><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Band</subfield><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">An externally corrected CCSDt (coupled cluster with singles, doubles, and active triples) approach employing four- and five-body clusters from the complete active space self-consistent field (CASSCF) wave function (denoted as ecCCSDt-CASSCF) is presented. The quadruple and quintuple excitation amplitudes within the active space are extracted from the CASSCF wave function and then fed into the CCSDt-like equations, which can be solved in an iterative way as the standard CCSDt equations. With a size-extensive CASSCF reference function, the ecCCSDt-CASSCF method is size-extensive. When the CASSCF wave function is readily available, the computational cost of the ecCCSDt-CASSCF method scales as the popular CCSD method (if the number of active orbitals is small compared to the total number of orbitals). The ecCCSDt-CASSCF approach has been applied to investigate the potential energy surface for the simultaneous dissociation of two O-H bonds in H2O, the equilibrium distances and spectroscopic constants of 4 diatomic molecules (F2(+), O2(+), Be2, and NiC), and the reaction barriers for the automerization reaction of cyclobutadiene and the Cl + O3 → ClO + O2 reaction. In most cases, the ecCCSDt-CASSCF approach can provide better results than the CASPT2 (second order perturbation theory with a CASSCF reference function) and CCSDT methods.</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Li, Shuhua</subfield><subfield code="4">oth</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">The journal of chemical physics</subfield><subfield code="d">Melville, NY : AIP, 1933</subfield><subfield code="g">142(2015), 9</subfield><subfield code="w">(DE-627)129079049</subfield><subfield code="w">(DE-600)3113-6</subfield><subfield code="w">(DE-576)014411660</subfield><subfield code="x">0021-9606</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:142</subfield><subfield code="g">year:2015</subfield><subfield code="g">number:9</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="u">http://www.ncbi.nlm.nih.gov/pubmed/25747073</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_OLC</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHY</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-CHE</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHA</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-DE-84</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_21</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_59</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2016</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2279</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">142</subfield><subfield code="j">2015</subfield><subfield code="e">9</subfield></datafield></record></collection>
score	7.4007816

Nicht das Richtige dabei?

Schreiben Sie uns!

The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function

Nicht das Richtige dabei?

Zugang & Verfügbarkeit

Vorhandene Bände

Nicht das Richtige dabei?