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
✦ LIBER ✦
A molecular orbital analysis of the DNA bases
✍ Scribed by M.B.C. Leão; R.L. Longo; A.C. Pavão
- Book ID
- 114143650
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 387 KB
- Volume
- 490
- Category
- Article
- ISSN
- 0166-1280
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