A constrained X-ray wavefunction calculation

This represents a simple wavefunction fiting calculation for a single NH3 unit in the ammonia crystal. The geometry for a larger cluster has been included and commented out. It was generated using the put_cluster_input command. To select subparts of a large cluster, refer to the repetation_factors= keyword.

Note: For brevity, most of the experimental structure fcators have been omitted.

Note: This input deck uses the games-us style of basis input.

{
  name=     nh3_1
 
  charge=  0
 
  multiplicity= 1
 
  crystal= {
 
    spacegroup_it_symbol=   P2_13
    unit_cell_angles=      90.0   90.0   90.0       Degree
    unit_cell_dimensions=   5.1305 5.1305 5.1305    Angstrom
 
    thermal_smearing_model= stewart
    partition_model= mulliken
    optimise_extinction= true
 
    reflection_data=  {
   
      ! Experimental data from Boese et al ...
 
      list_order= { h= k= l= F_exp= F_sigma= }
   
      list= {

      ! These are the real experimental data

       1   1   0    18.093    0.118
       1   1   1    63.470    0.446
       0   2   0    53.079    0.434
       1   2   0     2.864    0.084

       ! Some data deleted here for the example ...

      }
    } 
  }
   
  atoms= {

    list_order= 
       { label= "{ axis_system= crystal }" pos= basis_label= 
         "{ units= angstrom^2 }" thermal_tensor= }

    list= {

    N  0.2103001  0.2103001  0.2103001 N_631 0.0372 0.0372 0.0372 -0.0009 -0.0009 -0.0009
    H  0.3722001  0.2627001  0.1113001 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000
    H  0.1113001  0.3722001  0.2627001 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000
    H  0.2627001  0.1113001  0.3722001 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000
 
  ! These atoms coords were produced with the "put_cluster_input" command 

  ! N  0.2897001 -0.2103001 -0.2897001 N_631 0.0372 0.0372 0.0372 -0.0009 -0.0009 -0.0009
  ! N -0.2897001  0.2897001 -0.2103001 N_631 0.0372 0.0372 0.0372 -0.0009 -0.0009 -0.0009
  ! N -0.2103001 -0.2897001  0.2897001 N_631 0.0372 0.0372 0.0372 -0.0009 -0.0009 -0.0009
  ! H  0.1278001 -0.2627001 -0.3887000 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000
  ! H -0.3887000  0.1278001 -0.2627001 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000
  ! H -0.2627001 -0.3887000  0.1278001 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000
  ! H -0.1278001  0.2373000 -0.1113001 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000
  ! H -0.1113001 -0.1278001  0.2373000 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000
  ! H  0.2373000 -0.1113001 -0.1278001 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000
  ! H  0.3887000 -0.3722001 -0.2373000 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000
  ! H -0.2373000  0.3887000 -0.3722001 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000
  ! H -0.3722001 -0.2373000  0.3887000 H_631 0.0530 0.0530 0.0530  0.0000  0.0000  0.0000

    } 
  }
  
  
  
  basis_sets= {

    list_order= { gamess-us= }

    list= {

    N_631 ! 6311++g**
    {
       S   6
        1        6293.480000         0.1969790000E-02
        2        949.0440000         0.1496130000E-01
        3        218.7760000         0.7350060000E-01
        4        63.69160000         0.2489370000    
        5        18.82820000         0.6024600000    
        6        2.720230000         0.2562020000    
       S   3
        1        30.63310000         0.1119060000     
        2        7.026140000         0.9216660000     
        3        2.112050000        -0.2569190000E-02 
       P   3
        1        30.63310000         0.3831190000E-01
        2        7.026140000         0.2374030000    
        3        2.112050000         0.8175920000    
       S   1
        1       0.6840090000          1.000000000    
       P   1
        1       0.6840090000          1.000000000    
       S   1
        1       0.2008780000          1.000000000    
       P   1
        1       0.2008780000          1.000000000    
       D   1
        1       0.913000000           1.00000000    
       S   1
        1       0.639000000E-01       1.00000000    
       P   1
        1       0.639000000E-01       1.00000000    
    } 
  
    H_631 ! 6311++g**
    {
       S   3
        1       33.86500000          0.2549380000E-01
        2       5.094790000          0.1903730000    
        3       1.158790000          0.8521610000    
       S   1
        1       0.3258400000         1.000000000    
       S   1
        1       0.1027410000         1.000000000    
       P   1
        1       0.750000000          1.00000000    
       S   1
        1       0.360000000E-01      1.00000000    
    } 

    }
  }


  scfdata= {

    kind=            xray_rhf
    initial_guess=   atom
    direct=          on
    max_it=          50
    eri_limit=       1.0d-20

    initial_lambda=  0.000000
    lambda_max=      0.001000
    lambda_step=     0.001000

    ! Convergence options

    diis_keep=       12
    diis_start=      0
    diis=            on 
    level_shift=     1.0
    damp_factor=     0.5
    damp_finish=     3
  }
  

  output_style_options= {
    int_width= 5
    real_width= 14
    precision= 6
  }

  scf

}