Journal
JOURNAL OF MOLECULAR MODELING
Volume 10, Issue 2, Pages 155-164Publisher
SPRINGER-VERLAG
DOI: 10.1007/s00894-004-0183-z
Keywords
semiempirical methods; MNDO; AM1; PM3; parameter optimization
Categories
Funding
- NIGMS NIH HHS [1 R43 GM067327-01] Funding Source: Medline
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available