Re: SAM1 reference, AM1 reference?
- From: h.rzepa
^at^ ic.ac.uk (Henry Rzepa) (Henry Rzepa)
- Subject: Re: SAM1 reference, AM1 reference?
- Date: Sun, 27 Jun 1993 21:23:01 +0000
>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.