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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 } |