Subject: results of mopac6.0

From: "Res.Ass.Mehmet Kabak" <[email-masked]>
Date: Mon, 17 Nov 1997 15:22:21 +0200 (EET)

Dear Coleagues,

I am using Mopac6.0 and it gives different (small differences) results 
for the water molecule for the followings:

input file for MOPAC6.0
---------------
AM1 GEO-OK XYZ PRECISE
water molecule form

 O     .0000000  0       .000000  0       .000000  0    0    0    0  
 H     .9000000  1       .000000  0       .000000  0    1    0    0 
 H     .9000000  1    109.000000  1       .000000  0    1    2    0
-------------
AM1 GEO-OK XYZ PRECISE

water molecule 
H2 O         
HEAT OF FORMATION   =  -59.240785 KCAL
ELECTRONIC ENERGY   = -493.269935 EV
CORE-CORE REPULSION =  144.707391 EV
DIPOLE              =    1.86046 DEBYE
NO. OF FILLED LEVELS=    4
IONIZATION POTENTIAL=   12.464150 EV
MOLECULAR WEIGHT    =   18.015
SCF CALCULATIONS    =   10
COMPUTATION TIME    =     .050 SECONDS
 
O .0000000  0    .000000  0  .000000  0    0    0    0 -.3827
H .9612272  1    .000000  0  .000000  0    1    0    0  .1914
H .9612972  1 103.534765  1  .000000  0    1    2    0  .1914
 
input file for MOPAC6.0
-----------
AM1 GEO-OK PRECISE
water molecule

 O     .0000000  0       .000000  0       .000000  0    0    0    0  
 H     .9000000  1       .000000  0       .000000  0    1    0    0 
 H     .9000000  1    109.000000  1       .000000  0    1    2    0
---------

AM1 GEO-OK PRECISE
H2  O  
                                                                               
HEAT OF FORMATION       =       -59.240778 KCAL
ELECTRONIC ENERGY       =      -493.261534 EV
CORE-CORE REPULSION     =       144.698991 EV
DIPOLE                  =         1.86056 DEBYE
NO. OF FILLED LEVELS    =         4
IONIZATION POTENTIAL    =        12.464083 EV
MOLECULAR WEIGHT        =        18.015
SCF CALCULATIONS        =         6
COMPUTATION TIME =    .060 SECONDS
 
O  .0000000  0    .000000  0   .000000  0    0    0    0 -.3827
H  .9613491  1    .000000  0   .000000  0    1    0    0  .1913
H  .9613492  1 103.522088  1   .000000  0    1    2    0  .1913

which is the correct result and what are the differences between 
AM1 GEO-OK XYZ PRECISE and AM1 GEO-OK PRECISE commands?

Many thanks,
 
Mehmet Kabak

[email-masked]