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Molecular orbital calculations based on linear combinations of fragment orbitals

✍ Scribed by Martin Klessinger

Publisher
Springer
Year
1978
Tongue
English
Weight
803 KB
Volume
49
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Molecular orbital analysis based on frag
Molecular orbital analysis based on fragment molecular orbital scheme
✍ Hideo Sekino; Yasuo Sengoku; Shinichiro Sugiki; Noriyuki Kurita πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 461 KB

Dipole and quadrupole moments computed in the fragment molecular orbital (FMO) scheme reproduce the results from the full molecular orbital (MO) theory within a few percent error. It is also shown that the FMO molecular orbitals for creating the FMO density matrix of each fragment provide qualitativ

Energy gradients in combined fragment mo
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation
✍ Hui Li; Dmitri G. Fedorov; Takeshi Nagata; Kazuo Kitaura; Jan H. Jensen; Mark S. πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 440 KB

## Abstract The analytic energy gradients for the combined fragment molecular orbital and polarizable continuum model (FMO/PCM) method are derived and implemented. Applications of FMO/PCM geometry optimization to polyalanine show that the structures obtained with the FMO/PCM method are very close t

The use of single exponential orbitals i
The use of single exponential orbitals in one-center molecular orbital calculations
✍ L. L. Combs; Carl P. Miller πŸ“‚ Article πŸ“… 1976 πŸ› John Wiley and Sons 🌐 English βš– 343 KB

## Abstract Single‐exponential Slater type orbitals of the form ψ~1~ = (1 + __L__~1~(__r__, ΞΈ) + __L__~2~(__r__, ΞΈ) +…︁+ __L__~__n__~(__r__, ΞΈ)) exp (βˆ’ Ξ±__r__) are examined for their potential use as one‐center molecular orbitals. These are then to be used as molecular fragments in a LCMO study. Th