Comparison of Methods in MOPAC2009

 

Method

No. of
 elements

 Advantages over other methods

Disadvantages

MNDO

37

None

Low accuracy

MNDO/d

9

None

Used MNDO for non-MNDO/d elements

AM1

37

Lanthanides as sparkles

 

PM3

37

Lanthanides as sparkles

 

PM5

51

Good torsion angles in biphenyls

Not published. No good statistics on accuracy

RM1

10

Most accurate dipoles and I.P.s

Limited range of elements

PM6

70

Most accurate DHf, geometries, good H-bonds
Under active development.

Zwitterions too stable, dipoles of low accuracy,
non-bonded interactions often too strong

 

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