MOPAC - earlier versions

RM1 calculations can be very easily carried out in earlier versions of MOPACby using the keyword AM1 and passing the parameters in file RM1.rm1 via the keyword EXTERNAL, as follows:

  1. Download, unzip, and copy the file RM1.rm1 to the same folder where your MOPAC input .dat file is;
  2. In the first line of the input .dat file, use both keywords AM1 and EXTERNAL=RM1.rm1     
    Use keyword AM1 because RM1 has exactly the same number of parameters as AM1 (see the .dat tab).

That is it! Your calculations will now be MOPAC RM1 calculations.

Although in the output you will find the expression "AM1 CALCULATION RESULTS", the calculation will actually be a MOPAC RM1 calculation. This will happen whenever you use both keywords AM1 and EXTERNAL=RM1.rm1 together.

Warning: whenever you use both keywords AM1 and EXTERNAL=RM1.rm1 together, please make sure that your molecular system contains only atoms of H, C, N, O, P, S, F, CL, Br and I. Otherwise, there will be a mix of RM1 with AM1 parameters which will render the calculation meaningless.

AM1 EXTERNAL=rm1.rm1
Formaldehyde
 
  O         0.00000000 +0      0.0000000 +0      0.0000000 +0    0    0    0      
  C         1.20800000 +1      0.0000000 +0      0.0000000 +0    1    0    0      
  H         1.11600000 +1  121.7500000 +1      0.0000000 +0    2    1    0      
  H         1.09746534 +1  122.0196169 +1  180.0000000 +1    2    1    3  

                     SUMMARY OF   AM1   CALCULATION

                                                            MOPAC   7.10

  C   H2  O 
                                                       Fri Aug  7 15:00:04 2009
 AM1 EXTERNAL=rm1.rm1
 Formaldehyde
 

     PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION          
     SCF FIELD WAS ACHIEVED                                  

          HEAT OF FORMATION       =       -29.513304 KCAL =   -123.48366 KJ
          ELECTRONIC ENERGY       =      -863.121864 EV
          CORE-CORE REPULSION   =       393.501053 EV
          DIPOLE                             =           2.20600 DEBYE    SYMMETRY:       C2v
          NO. OF FILLED LEVELS       =          6
          IONIZATION POTENTIAL    =        10.562987 EV
          HOMO LUMO ENERGIES (EV) =   -10.563  0.903
          MOLECULAR WEIGHT        =         30.026
          SCF CALCULATIONS        =           5
          COMPUTATION TIME        =           0.031 SECONDS

          FINAL GEOMETRY OBTAINED                                    CHARGE
 AM1 EXTERNAL=rm1.rm1
 Formaldehyde
 
  O    0.00000000  0      0.0000000  0      0.0000000  0    0    0    0    -0.2819
  C    1.21179502  1      0.0000000  0      0.0000000  0    1    0    0      0.2090
  H    1.09827828  1  123.1818953  1      0.0000000  0    2    1    0      0.0366
  H    1.09784408  1  123.1091950  1  179.9179981  1    2    1    3      0.0364
 
 

 *******************************************************************************
 **  MOPAC: Public Domain Version              Written by James J. P. Stewart **
 *******************************************************************************

                                 AM1 CALCULATION RESULTS

 *******************************************************************************
 *                   MOPAC   7.10               CALC'D. Fri Aug  7 15:00:04 2009
 *  EXTERNAL - USE ATOMIC PARAMETERS FROM THE FOLLOWING FILE
               rm1.rm1
 *   T=      - A TIME OF  3600.000 SECONDS REQUESTED
 *  DUMP=N   - RESTART FILE WRITTEN EVERY  3600.000 SECONDS
 *  AM1      - THE AM1 HAMILTONIAN TO BE USED
 *******************************************************************************
 AM1 EXTERNAL=rm1.rm1
 Formaldehyde
 

    ATOM   CHEMICAL  BOND LENGTH    BOND ANGLE     TWIST ANGLE
   NUMBER  SYMBOL    (ANGSTROMS)     (DEGREES)      (DEGREES)
    (I)                  NA:I          NB:NA:I      NC:NB:NA:I     NA   NB   NC

      1      O      
      2      C         1.20800  *                                                    1
      3      H         1.11600  *     121.75000  *                          2    1
      4      H         1.09747  *     122.01962  *  180.00000  *   2    1    3

          CARTESIAN COORDINATES

    NO.       ATOM         X         Y         Z

     1         O        0.0000    0.0000    0.0000
     2         C        1.2080    0.0000    0.0000
     3         H        1.7953    0.9490    0.0000
     4         H        1.7899   -0.9305    0.0000

      PARAMETER TYPE      ELEMENT    PARAMETER
          USS             H        -11.960677
          ZS               H          1.082674
          BETAS          H         -5.765445
          GSS             H         13.983213
          ALP               H          3.068359
          FN11            H          0.102889
          FN12            H          0.064574
          FN13            H         -0.035674
          FN21            H          5.901723
          FN22            H          6.417857
          FN23            H          2.804731
          FN31            H          1.175012
          FN32            H          1.938445
          FN33            H          1.636552
          USS             C        -51.725560
          UPP              C        -39.407289
          ZS               C          1.850188
          ZP                C          1.768301
          BETAS          C        -15.459324
          BETAP           C         -8.236086
          GSS             C         13.053124
          GSP              C         11.334794
          GPP              C         10.951137
          GP2              C          9.723951
          HSP              C          1.552151
          ALP               C          2.792821
          FN11            C          0.074623
          FN12            C          0.011771
          FN13            C          0.037207
          FN14            C         -0.002707
          FN21            C          5.739216
          FN22            C          6.924017
          FN23            C          6.261589
          FN24            C          9.000037
          FN31            C          1.043970
          FN32            C          1.661596
          FN33            C          1.631587
          FN34            C          2.795579
          USS             N        -70.851237
          UPP              N        -57.977309
          ZS               N          2.374472
          ZP               N          1.978126
          BETAS         N        -20.871245
          BETAP          N        -16.671719
          GSS            N         13.087362
          GSP             N         13.212268
          GPP             N         13.699243
          GP2             N         11.941040
          HSP             N          5.000008
          ALP              N          2.964225
          FN11           N          0.060734
          FN12           N          0.024386
          FN13           N         -0.022834
          FN21           N          4.588929
          FN22           N          4.627305
          FN23           N          2.052747
          FN31           N          1.378739
          FN32           N          2.083707
          FN33           N          1.867638
          USS            O        -96.949481
          UPP             O        -77.890930
          ZS              O          3.179369
          ZP               O          2.553619
          BETAS         O        -29.851012
          BETAP          O        -29.151013
          GSS            O         14.002428
          GSP            O         14.956250
          GPP            O         14.145151
          GP2            O         12.703255
          HSP            O          3.932172
          ALP             O          4.171967
          FN11          O          0.230936
          FN12          O          0.058599
          FN21          O          5.218287
          FN22          O          7.429329
          FN31          O          0.903636
          FN32          O          1.517546
          USS           F       -134.183696
          UPP            F       -107.846609
          ZS             F          4.403379
          ZP              F          2.648416
          BETAS        F        -70.000005
          BETAP        F        -32.679827
          GSS          F         16.720913
          GSP          F         16.761426
          GPP           F         15.225810
          GP2           F         14.865787
          HSP           F          1.997662
          ALP            F          6.000001
          FN11         F          0.403020
          FN12         F          0.070858
          FN21         F          7.204420
          FN22         F          9.000016
          FN31         F          0.816530
          FN32         F          1.438024
          USS          P        -41.815332
          UPP           P        -34.383425
          ZS            P          2.122401
          ZP             P          1.743280
          BETAS       P         -6.135150
          BETAP        P         -5.944421
          GSS          P         11.080593
          GSP          P          5.683392
          GPP           P          7.604176
          GP2           P          7.402652
          HSP           P          1.161818
          ALP            P          1.909933
          FN11         P         -0.410635
          FN12         P         -0.162993
          FN13         P         -0.048871
          FN21         P          6.087528
          FN22         P          7.094726
          FN23         P          8.999793
          FN31         P          1.316503
          FN32         P          1.907213
          FN33         P          2.658578
          USS          S        -55.167751
          UPP           S        -46.529304
          ZS            S          2.133443
          ZP            S          1.874607
          BETAS      S         -1.959107
          BETAP       S         -8.774307
          GSS         S         12.488284
          GSP         S          8.569106
          GPP         S          8.523012
          GP2         S          7.668633
          HSP         S          3.889789
          ALP          S          2.440156
          FN11       S         -0.746011
          FN12       S         -0.065193
          FN13       S         -0.006560
          FN21       S          4.810380
          FN22       S          7.207609
          FN23       S          9.000002
          FN31       S          0.593801
          FN32       S          1.294920
          FN33       S          1.800602
          USS        CL      -118.473069
          UPP         CL       -76.353303
          ZS          CL         3.864911
          ZP          CL         1.895931
          BETAS    CL       -19.924304
          BETAP    CL       -11.529352
          GSS       CL        15.360231
          GSP       CL        13.306712
          GPP       CL        12.565026
          GP2       CL         9.663971
          HSP       CL         1.764899
          ALP        CL         3.693588
          FN11     CL         0.129471
          FN12     CL         0.002889
          FN21     CL         2.977244
          FN22      CL         7.098276
          FN31      CL         1.467498
          FN32     CL         2.500027
          USS       BR      -113.483982
          UPP        BR       -76.187200
          ZS         BR         5.731572
          ZP         BR         2.031476
          BETAS   BR        -1.341398
          BETAP   BR        -8.202260
          GSS     BR        17.115631
          GSP     BR        15.624193
          GPP      BR        10.735463
          GP2      BR         8.860562
          HSP      BR         2.235128
          ALP       BR         2.867105
          FN11    BR         0.986899
          FN12    BR        -0.927312
          FN21    BR         4.284842
          FN22    BR         4.540059
          FN31    BR         2.000197
          FN32    BR         2.016177
          USS       I        -74.899978
          UPP        I        -51.410238
          ZS         I          2.530038
          ZP          I          2.317387
          BETAS    I         -4.193161
          BETAP     I         -4.400384
          GSS       I         19.999741
          GSP       I          7.689577
          GPP       I          7.304883
          GP2       I          6.854246
          HSP       I          1.416029
          ALP        I          2.141571
          FN11      I         -0.081477
          FN12      I          0.059150
          FN21      I          1.560651
          FN22      I          5.761113
          FN31      I          2.000021
          FN32      I          2.204888

      MOLECULAR POINT GROUP   :   C2v
 TEST ON GRADIENT SATISFIED
                    HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN  1.00

 CYCLE:   1 TIME:   0.000 TIME LEFT: 60.00M  GRAD.:     2.056 HEAT:-29.50780   
 TEST ON GRADIENT SATISFIED
PETERS TEST SATISFIED

 -------------------------------------------------------------------------------
 AM1 EXTERNAL=rm1.rm1
 Formaldehyde
 

     PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION          
     SCF FIELD WAS ACHIEVED                                  

                                AM1    CALCULATION
                                                       MOPAC  7.10
                                                       Fri Aug  7 15:00:04 2009

          FINAL HEAT OF FORMATION =        -29.51330 KCAL =   -123.48366 KJ

          TOTAL ENERGY                 =       -469.62081 EV
          ELECTRONIC ENERGY       =       -863.12186 EV  POINT GROUP:     C2v
          CORE-CORE REPULSION   =        393.50105 EV

          IONIZATION POTENTIAL    =         10.56299
          NO. OF FILLED LEVELS    =          6
          MOLECULAR WEIGHT        =     30.026

          MOLECULAR DIMENSIONS (Angstroms)

            Atom       Atom       Distance
            H     3    O     1     2.03260
            H     4    H     3     1.63938
            H     3    C     2     0.00044

          SCF CALCULATIONS  =                5
          COMPUTATION TIME =   0.031 SECONDS

    ATOM   CHEMICAL  BOND LENGTH    BOND ANGLE     TWIST ANGLE
   NUMBER  SYMBOL    (ANGSTROMS)     (DEGREES)      (DEGREES)
    (I)                  NA:I          NB:NA:I      NC:NB:NA:I     NA   NB   NC

      1      O      
      2      C         1.21180  *                                  1
      3      H         1.09828  *     123.18190  *                 2    1
      4      H         1.09784  *     123.10920  *  179.91800  *   2    1    3

            INTERATOMIC DISTANCES

                  O  1       C  2       H  3       H  4
 ------------------------------------------------------
     O    1   0.000000
     C    2   1.211795   0.000000
     H    3   2.032597   1.098278   0.000000
     H    4   2.031525   1.097844   1.838778   0.000000

      MOLECULAR POINT GROUP   :   C2v

                  EIGENVALUES

 -37.53459 -24.30918 -16.88734 -16.10972 -14.29384 -10.56299   0.90320   3.49641
   4.03352   6.33862

              NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

         ATOM NO.   TYPE          CHARGE        ATOM  ELECTRON DENSITY
           1          O          -0.281930        6.2819
           2          C           0.208960        3.7910
           3          H           0.036563        0.9634
           4          H           0.036407        0.9636
 DIPOLE           X         Y         Z       TOTAL
 POINT-CHG.     1.851     0.001     0.000     1.851
 HYBRID             0.355     0.000     0.000     0.355
 SUM                 2.206     0.000     0.000     2.206

          CARTESIAN COORDINATES

    NO.       ATOM               X         Y         Z

     1         O                  0.0000    0.0000    0.0000
     2         C                  1.2118    0.0000    0.0000
     3         H                  1.8129    0.9192    0.0000
     4         H                  1.8115   -0.9196    0.0013

          ATOMIC ORBITAL ELECTRON POPULATIONS

   1.90298   1.17472   1.91389   1.29035   1.21255   0.90762   0.96123   0.70965
   0.96344   0.96359

 TOTAL CPU TIME:             0.03 SECONDS

 == MOPAC DONE ==