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  4. Converging many-body correlation energies by means of sequence extrapolation
 
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Converging many-body correlation energies by means of sequence extrapolation
File(s)
_pdf_archive_JCPSA6_vol_148_iss_3_034107_1_am.pdf (12.53 MB)
Accepted version
Author(s)
Segarra-Marti, J
Garavelli, M
Aquilante, F
Type
Journal Article
Abstract
We present an extrapolation scheme for the correlation energy in many-body theory that requires only a relatively small fraction of the orbitals spanning the virtual space but recovers nearly the whole dynamic correlation energy, independently of the single- or multi-reference nature of the problem. Applications to both ground-state chemistry and photochemistry are discussed that clearly show how such an extrapolation scheme can be used to overcome the scaling walls in ab initio quantum chemistry arising from the sheer number of molecular orbitals needed for very accurate calculations.
Date Issued
2018-01-19
Date Acceptance
2018-01-03
Citation
Journal of Chemical Physics, 2018, 148 (3)
URI
http://hdl.handle.net/10044/1/57623
DOI
https://www.dx.doi.org/10.1063/1.5000783
ISSN
0021-9606
Publisher
AIP Publishing
Journal / Book Title
Journal of Chemical Physics
Volume
148
Issue
3
Copyright Statement
© 2018. This is a pre-copy-editing, author-produced PDF of an article accepted for publication in The Journal of Chemical Physics following peer review. The definitive publisher-authenticated version is available online at: https://dx.doi.org/10.1063/1.5000783.
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000423029200010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
2ND-ORDER PERTURBATION-THEORY
COUPLED-CLUSTER METHODS
VIRTUAL ORBITAL SPACE
ELECTRON CORRELATION
BASIS-SET
CONFIGURATION-INTERACTION
NONCOVALENT INTERACTIONS
PHYSICAL-PROPERTIES
NATURAL ORBITALS
BENZENE DIMER
Publication Status
Published
Article Number
ARTN 034107
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