An efficient implementation of the full-CI method using an (n-2)-electron projection space

Robert J. Harrison; Sohrab Zarrabian

doi:10.1016/0009-2614(89)87358-0

An efficient implementation of the full-CI method using an (n-2)-electron projection space

Robert J. Harrison
, Sohrab Zarrabian

Applied Mathematics and Statistics

University of Waterloo

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

97 Scopus citations

Abstract

The determinant full-CI algorithm of Zarrabian, Sarma and Paldus (Chem. Phys. Letters 158 (1989) 183) has been implemented for efficient operation on parallel vector computers. For few electrons (n) in many orbitals (m) and n_CI determinants, the floating point operation count is O (n_CIm²n²), dominated by matrix multiplication. Timings reported include 5.6×10⁷ and 7.7×10⁷ determinant calculations on oxygen and its anion in 5s4p3d2f1g and 4s3p2d1f+spd basis sets respectively. Consideration is given to exact manipulation of CI expansions much larger than those used here.

Original language	English
Pages (from-to)	393-398
Number of pages	6
Journal	Chemical Physics Letters
Volume	158
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(89)87358-0
State	Published - Jun 16 1989

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title = "An efficient implementation of the full-CI method using an (n-2)-electron projection space",

abstract = "The determinant full-CI algorithm of Zarrabian, Sarma and Paldus (Chem. Phys. Letters 158 (1989) 183) has been implemented for efficient operation on parallel vector computers. For few electrons (n) in many orbitals (m) and nCI determinants, the floating point operation count is O (nCIm2n2), dominated by matrix multiplication. Timings reported include 5.6×107 and 7.7×107 determinant calculations on oxygen and its anion in 5s4p3d2f1g and 4s3p2d1f+spd basis sets respectively. Consideration is given to exact manipulation of CI expansions much larger than those used here.",

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AU - Zarrabian, Sohrab

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N2 - The determinant full-CI algorithm of Zarrabian, Sarma and Paldus (Chem. Phys. Letters 158 (1989) 183) has been implemented for efficient operation on parallel vector computers. For few electrons (n) in many orbitals (m) and nCI determinants, the floating point operation count is O (nCIm2n2), dominated by matrix multiplication. Timings reported include 5.6×107 and 7.7×107 determinant calculations on oxygen and its anion in 5s4p3d2f1g and 4s3p2d1f+spd basis sets respectively. Consideration is given to exact manipulation of CI expansions much larger than those used here.

AB - The determinant full-CI algorithm of Zarrabian, Sarma and Paldus (Chem. Phys. Letters 158 (1989) 183) has been implemented for efficient operation on parallel vector computers. For few electrons (n) in many orbitals (m) and nCI determinants, the floating point operation count is O (nCIm2n2), dominated by matrix multiplication. Timings reported include 5.6×107 and 7.7×107 determinant calculations on oxygen and its anion in 5s4p3d2f1g and 4s3p2d1f+spd basis sets respectively. Consideration is given to exact manipulation of CI expansions much larger than those used here.

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An efficient implementation of the full-CI method using an (n-2)-electron projection space

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