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

✍ Scribed by Robert J. Harrison; Sohrab Zarrabian

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
484 KB
Volume
158
Category
Article
ISSN
0009-2614

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✦ Synopsis

The determinant full-C1 algorithm of Zarrabian, Sarma and Paldus (Chem. Phys. Letters 158 (1989) 183) has been Implemcnted for efficient operation on parallel vector computers. For few electrons (n) in many orhitals (m) and n,, determinants, the floating point operation count is M (ncIm2n2), dominated by matrix multiplication. Timings reported include 5.4 x 10' and 7.7~ 10' determinant calculations on oxygen and its anion in 5s4p3d2flg and 4s3p2dlf+spd basis sets respectively. Consideration is given to exact manipulation of CI expansions much larger than those used here.

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