Re: SAM1 reference, AM1 reference?

[h.rzepa ^at^ ic.ac.uk (Henry Rzepa) (Henry Rzepa)]

  some bugs.
 >
 >Would anyone else out there who has implemented the MNDO-family
 >of methods care to comment on their experiences?
 >
 Well, to go back an awfully long time, the "MNDO" team whilst working
 on this method, checked some of the internal block data statements of
 the MINDO/3 programs. In particular, the atom electronic energy
 terms (EISOL) are derived from the various one centre integrals directly,
 but are inserted into the block data to avoid repetitive evaluation. Several
 of the MINDO/3 EISOL terms were way out. They were subsequently
 treated as just another parameter. I am uncertain whether this was ever
 noted in the literature.
 Another error that occurs is when
 people copy published parameters, and then insert them into programs
 using the incorrect units. Several phosphorus papers for MNDO were
 published in that way.
 Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY;
 rzepa ^at^ ic.ac.uk via Eudora 1.3.1, Tel:+44  71 225 8339, Fax:+44 71 589 3869.