Pseudospectral double excitation configuration interaction

Todd J. Martinez; Emily A. Carter

doi:10.1063/1.464751

Pseudospectral double excitation configuration interaction

Todd J. Martinez, Emily A. Carter

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

Abstract

We present a pseudospectral formulation of the single reference, closed shell double excitation configuration interaction method using a generator state self-consistent electron pair approach. The method scales as O(n ²N³), compared to the conventional scaling of O(n ²N⁴ +n³N³). In no case tested does the pseudospectral energy differ by more than 0.35 mhartree from the conventional result.

Original language	English (US)
Pages (from-to)	7081-7085
Number of pages	5
Journal	The Journal of chemical physics
Volume	98
Issue number	9
DOIs	https://doi.org/10.1063/1.464751
State	Published - 1993
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.464751

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@article{6e3e18eaa33c43d9a79f2c5f69be09c7,

title = "Pseudospectral double excitation configuration interaction",

abstract = "We present a pseudospectral formulation of the single reference, closed shell double excitation configuration interaction method using a generator state self-consistent electron pair approach. The method scales as O(n 2N3), compared to the conventional scaling of O(n 2N4 +n3N3). In no case tested does the pseudospectral energy differ by more than 0.35 mhartree from the conventional result.",

author = "Martinez, {Todd J.} and Carter, {Emily A.}",

year = "1993",

doi = "10.1063/1.464751",

language = "English (US)",

volume = "98",

pages = "7081--7085",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "9",

}

TY - JOUR

T1 - Pseudospectral double excitation configuration interaction

AU - Martinez, Todd J.

AU - Carter, Emily A.

PY - 1993

Y1 - 1993

N2 - We present a pseudospectral formulation of the single reference, closed shell double excitation configuration interaction method using a generator state self-consistent electron pair approach. The method scales as O(n 2N3), compared to the conventional scaling of O(n 2N4 +n3N3). In no case tested does the pseudospectral energy differ by more than 0.35 mhartree from the conventional result.

AB - We present a pseudospectral formulation of the single reference, closed shell double excitation configuration interaction method using a generator state self-consistent electron pair approach. The method scales as O(n 2N3), compared to the conventional scaling of O(n 2N4 +n3N3). In no case tested does the pseudospectral energy differ by more than 0.35 mhartree from the conventional result.

UR - http://www.scopus.com/inward/record.url?scp=0000810565&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000810565&partnerID=8YFLogxK

U2 - 10.1063/1.464751

DO - 10.1063/1.464751

M3 - Article

AN - SCOPUS:0000810565

SN - 0021-9606

VL - 98

SP - 7081

EP - 7085

JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 9

ER -

Pseudospectral double excitation configuration interaction

Abstract

All Science Journal Classification (ASJC) codes

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