期刊
JOURNAL OF MOLECULAR MODELING
卷 10, 期 2, 页码 155-164出版社
SPRINGER-VERLAG
DOI: 10.1007/s00894-004-0183-z
关键词
semiempirical methods; MNDO; AM1; PM3; parameter optimization
类别
资金
- NIGMS NIH HHS [1 R43 GM067327-01] Funding Source: Medline
The NDDO semiempirical methods MNDO, AM1, and PM3 have been extended to all the remaining non-radioactive elements of the main group, excluding the noble gases. Most of the new elements are of Groups I and II. 44 sets of parameters are presented for the following methods and elements. MNDO: Na, Mg, K, Ca, Ga, As, Se, Rb, Sr, In, Sb, Te, Cs, Ba, Tl, and Bi; AM1: Li, Be, Na, Mg, K, Ca, Ga, As, Se, Rb, Sr, In, Sn, Sb, Te, Cs, Ba, Tl, Pb, and Bi; PM3: B, Na, K, Ca, Rb, Sr, Cs, and Ba. Average errors are presented for heats of formation, molecular geometries, etc.
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