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DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

✍ Scribed by Erba, Alessandro; Casassa, Silvia; Maschio, Lorenzo; Pisani, Cesare

Book ID
127166792
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
578 KB
Volume
113
Category
Article
ISSN
0022-3654

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Periodic local MP2 method for the study
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
✍ Cesare Pisani; Lorenzo Maschio; Silvia Casassa; Migen Halo; Martin SchΓΌtz; Denis πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 319 KB

## Abstract A computational technique for solving the MP2 equations for periodic systems using a local‐correlation approach and implemented in the CRYSCOR code is presented. The Hartree‐Fock solution provided by the CRYSTAL program is used as a reference. The motivations for the implementation of t