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Ab Initio Molecular Dynamics with Dual Basis Set Methods

✍ Scribed by Steele, Ryan P.; Head-Gordon, Martin; Tully, John C.


Book ID
126471559
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
496 KB
Volume
114
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES


Ab Initio Molecular Dynamics with Excite
✍ Alavi, Ali; Kohanoff, Jorge; Parrinello, Michele; Frenkel, Daan πŸ“‚ Article πŸ“… 1994 πŸ› The American Physical Society 🌐 English βš– 290 KB
Ab initio molecular orbital calculation
✍ Hiroshi Kashiwagi; Shigeru Obara πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 662 KB

## Abstract An __ab initio__ LCAO SCF MO calculation was performed on planar Fe‐porphine with a double zeta basis set consisting of 300 CGTO's. SCF wave functions of several states of Fe‐porphine and its cation were obtained. The net charge of Fe is in the range of 1.39 to 1.53. The highest occupie