PM3

The PM3 method [4] is to be used.

The PM3(tm) method is not in MOPAC, but it is so similar to PM3 that PM3(tm) calculations can be run using the EXTERNAL option. To run PM3(tm) calculations, use keywords PM3 and EXTERNAL=<filename>. The contents of the file <filename> would be the normal PM3(tm) parameters. An example of such a parameter set is as follows:

Table: Example of PM3(tm) parameter set (for Ti)

atnum

22

n

4.0

uss

-26.45829779

upp

-21.17197024

udd

-36.34653108

betas

-23.30450933

betap

-1.07045796

betad

-2.69874461

zs

1.04638304

zp

1.25955299

zd

1.31534641

alpha

1.57689752

gss

12.64676054

gpp

6.92904760

gdd

13.01302063

gsd

4.28866787

hsd

1.35838275

a1

-0.09046372

b1

4.25904322

c1

1.25471803

a2

-0.01221641

b2

4.07610129

c2

2.79140274

hform

112.30000000

zval

4.00000000