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Investigation of electron–hole correlation using explicitly correlated configuration interaction method

✍ Scribed by Jennifer M. Elward; Jacob Hoffman; Arindam Chakraborty

Book ID
113555603
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
236 KB
Volume
535
Category
Article
ISSN
0009-2614

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📜 SIMILAR VOLUMES

Explicitly correlated configuration inte
Explicitly correlated configuration interaction studies using spherical Gaussians. I. Theoretical considerations
✍ K. M. Karunakaran; Ralph E. Christoffersen 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 382 KB

## Abstract The formalism for a configuration interaction approach is presented, in which explicit introduction of interelectronic coordinates into individual configurations is accomplished through the use of spherical Gaussian correlation factors. Formulas for all required matrix elements over the

Explicitly correlated configuration inte
Explicitly correlated configuration interaction studies using spherical Gaussians. II. Exploratory studies on LiH
✍ K. M. Karunakaran; Ralph E. Christoffersen 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 531 KB

## Abstract __Ab initio__ self‐consistent‐field and configuration interaction studies have been carried out on the ground state of the LiH molecule at its equilibrium distance. Floating spherical Gaussian basis orbitals (FSGO) were employed, along with spherical Gaussian correlation factors, using