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A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation

✍ Scribed by Sodt, Alex; Beran, Greg J. O.; Jung, Yousung; Austin, Brian; Head-Gordon, Martin

Book ID
125942653
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
97 KB
Volume
2
Category
Article
ISSN
1549-9618

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πŸ“œ SIMILAR VOLUMES

A comparison of perfect pairing and mole
A comparison of perfect pairing and molecular orbital methods for the calculation of molecular properties of HF and HF+
✍ R.E. Bruce; K.A.R. Mitchell; M.L. Williams πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 329 KB

TIE perfect pairing and molecular orbital methods are compared using minimum bzscs of Slater-type orbit& for the calculation of properties of HF and two states of HF+. A discussion is given of the calculations of bond lengths and of valence and core ionization potenhls. '\_ '.